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NCID-ZINC01628314

 MMsINC code: MMs02274147
Type: Neutral
Formula: C11H9N5O
SMILES:   O=C1NC(=Nc2n(cnc12)-c1ccccc1)N
InChI:   InChI=1/C11H9N5O/c12-11-14-9-8(10(17)15-11)13-6-16(9)7-4-2-1-3-5-7/h1-6H,(H3,12,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.227 g/mol  logS: -2.92493  SlogP: 0.5619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555805  Sterimol/B1: 2.85888  Sterimol/B2: 3.03046  Sterimol/B3: 3.38997
  Sterimol/B4: 5.51915  Sterimol/L: 12.2471 
 
 Surface and Volume Properties
  Accessible surface: 419.065  Positive charged surface: 250.538  Negative charged surface: 168.527  Volume: 202
  Hydrophobic surface: 241.435  Hydrophilic surface: 177.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.