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PUBCHEM-ZINC00642380

 MMsINC code: MMs02718676
Type: Neutral
Formula: C21H17N5O2
SMILES:   o1c2nc(cc(c2c(N)c1C(=O)N\N=C\c1cccnc1)C)-c1ccccc1
InChI:   InChI=1/C21H17N5O2/c1-13-10-16(15-7-3-2-4-8-15)25-21-17(13)18(22)19(28-21)20(27)26-24-12-14-6-5-9-23-11-14/h2-12H,22H2,1H3,(H,26,27)/b24-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.4 g/mol  logS: -5.9746  SlogP: 3.54432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0012496  Sterimol/B1: 1.98237  Sterimol/B2: 2.10775  Sterimol/B3: 2.51143
  Sterimol/B4: 9.49295  Sterimol/L: 21.3542 
 
 Surface and Volume Properties
  Accessible surface: 646.416  Positive charged surface: 406.718  Negative charged surface: 228.568  Volume: 345.875
  Hydrophobic surface: 479.425  Hydrophilic surface: 166.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.