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CHEMDIV-ZINC00264116

 MMsINC code: MMs00848025
Type: Neutral
Formula: C12H11N5O
SMILES:   Oc1ccc(N)cc1-n1nc2cc(N)ccc2n1
InChI:   InChI=1/C12H11N5O/c13-7-1-3-9-10(5-7)16-17(15-9)11-6-8(14)2-4-12(11)18/h1-6,18H,13-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.254 g/mol  logS: -1.95434  SlogP: 1.2905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0016776  Sterimol/B1: 2.11222  Sterimol/B2: 2.21497  Sterimol/B3: 3.1024
  Sterimol/B4: 5.62973  Sterimol/L: 14.5477 
 
 Surface and Volume Properties
  Accessible surface: 448.923  Positive charged surface: 280.071  Negative charged surface: 168.852  Volume: 218.75
  Hydrophobic surface: 248.253  Hydrophilic surface: 200.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.