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IBS-ZINC02375372

 MMsINC code: MMs01846933
Type: Neutral
Formula: C22H19N9O3
SMILES:   o1nc(N)c(n1)-n1nnc(C(=O)N\N=C\c2c3c([nH]c2)cccc3)c1-c1ccc(OC
C)cc1
InChI:   InChI=1/C22H19N9O3/c1-2-33-15-9-7-13(8-10-15)19-18(26-30-31(19)21-20(23)28-34-29-21)22(32)27-25-12-14-11-24-17-6-4-3-5-16(14)17/h3-12,24H,2H2,1H3,(H2,23,28)(H,27,32)/b25-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.454 g/mol  logS: -5.41048  SlogP: 2.5434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148164  Sterimol/B1: 2.03496  Sterimol/B2: 2.76801  Sterimol/B3: 3.46368
  Sterimol/B4: 12.883  Sterimol/L: 18.1451 
 
 Surface and Volume Properties
  Accessible surface: 740.84  Positive charged surface: 448.505  Negative charged surface: 286.763  Volume: 407.375
  Hydrophobic surface: 414.926  Hydrophilic surface: 325.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.