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ASINEX-ZINC00109176

 MMsINC code: MMs00076371
Type: Neutral
Formula: C13H11N7O2
SMILES:   o1nc(C(=O)N\N=C\c2c[nH]nc2-c2ccccc2)c(n1)N
InChI:   InChI=1/C13H11N7O2/c14-12-11(19-22-20-12)13(21)18-16-7-9-6-15-17-10(9)8-4-2-1-3-5-8/h1-7H,(H2,14,20)(H,15,17)(H,18,21)/b16-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.278 g/mol  logS: -3.1936  SlogP: 0.8058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352039  Sterimol/B1: 2.3709  Sterimol/B2: 2.9411  Sterimol/B3: 3.08406
  Sterimol/B4: 8.23351  Sterimol/L: 14.6556 
 
 Surface and Volume Properties
  Accessible surface: 501.706  Positive charged surface: 308.132  Negative charged surface: 193.574  Volume: 260.25
  Hydrophobic surface: 200.906  Hydrophilic surface: 300.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.