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CHEMDIV-ZINC00520872

 MMsINC code: MMs00854426
Type: Neutral
Formula: C13H12N4O
SMILES:   O(C)c1ccc(cc1)C=1n2ncnc2N=C(C=1)C
InChI:   InChI=1/C13H12N4O/c1-9-7-12(17-13(16-9)14-8-15-17)10-3-5-11(18-2)6-4-10/h3-8H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.266 g/mol  logS: -3.48062  SlogP: 2.09919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075518  Sterimol/B1: 2.39291  Sterimol/B2: 2.55893  Sterimol/B3: 4.1921
  Sterimol/B4: 7.91328  Sterimol/L: 14.4901 
 
 Surface and Volume Properties
  Accessible surface: 463.547  Positive charged surface: 317.334  Negative charged surface: 146.213  Volume: 227
  Hydrophobic surface: 343.201  Hydrophilic surface: 120.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.