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CHEMDIV-ZINC00075591

 MMsINC code: MMs00830875
Type: Neutral
Formula: C13H12N4O
SMILES:   Oc1cc(-c2[nH]c3c(n2)cc(N)cc3)c(N)cc1
InChI:   InChI=1/C13H12N4O/c14-7-1-4-11-12(5-7)17-13(16-11)9-6-8(18)2-3-10(9)15/h1-6,18H,14-15H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.266 g/mol  logS: -3.57005  SlogP: 2.0999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00180592  Sterimol/B1: 2.11023  Sterimol/B2: 2.31131  Sterimol/B3: 3.17709
  Sterimol/B4: 5.74807  Sterimol/L: 14.6813 
 
 Surface and Volume Properties
  Accessible surface: 450.032  Positive charged surface: 289.539  Negative charged surface: 160.493  Volume: 222.625
  Hydrophobic surface: 263.381  Hydrophilic surface: 186.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.