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IBS-ZINC02449312

 MMsINC code: MMs01867942
Type: Neutral
Formula: C21H19N9O4
SMILES:   o1nc(N)c(n1)-n1nnc(C(=O)N\N=C\c2ccc(NC(=O)C)cc2)c1-c1cc(OC)c
cc1
InChI:   InChI=1/C21H19N9O4/c1-12(31)24-15-8-6-13(7-9-15)11-23-26-21(32)17-18(14-4-3-5-16(10-14)33-2)30(29-25-17)20-19(22)27-34-28-20/h3-11H,1-2H3,(H2,22,27)(H,24,31)(H,26,32)/b23-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.442 g/mol  logS: -5.00282  SlogP: 1.6304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169586  Sterimol/B1: 2.93039  Sterimol/B2: 3.75123  Sterimol/B3: 5.71109
  Sterimol/B4: 7.01347  Sterimol/L: 21.6674 
 
 Surface and Volume Properties
  Accessible surface: 746.308  Positive charged surface: 473.718  Negative charged surface: 272.59  Volume: 405.75
  Hydrophobic surface: 434.055  Hydrophilic surface: 312.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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.