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KEYORGANICS-ZINC01393472

MMsINC code: MMs02101422

Type: Neutral
Formula: C15H12N6O
SMILES:   O=C(NN)c1cnc(nc1-c1ccncc1)-c1ncccc1
InChI:   InChI=1/C15H12N6O/c16-21-15(22)11-9-19-14(12-3-1-2-6-18-12)20-13(11)10-4-7-17-8-5-10/h1-9H,16H2,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=123.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.302 g/mol  logS: -3.05315  SlogP: 1.2041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362712  Sterimol/B1: 3.11299  Sterimol/B2: 3.13653  Sterimol/B3: 4.31485
  Sterimol/B4: 6.73597  Sterimol/L: 14.4709 
 
 Surface and Volume Properties
  Accessible surface: 526.502  Positive charged surface: 377.966  Negative charged surface: 146.04  Volume: 267.25
  Hydrophobic surface: 357.916  Hydrophilic surface: 168.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.