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IFLAB-ZINC04106441

MMsINC code: MMs02016410

Type: Neutral
Formula: C13H12N6O
SMILES:   O(C)c1ccccc1\C=N\Nc1ncnc2[nH]cnc12
InChI:   InChI=1/C13H12N6O/c1-20-10-5-3-2-4-9(10)6-18-19-13-11-12(15-7-14-11)16-8-17-13/h2-8H,1H3,(H2,14,15,16,17,19)/b18-6+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.9455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.28 g/mol  logS: -3.45561  SlogP: 1.8075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00341896  Sterimol/B1: 2.12383  Sterimol/B2: 2.373  Sterimol/B3: 2.37708
  Sterimol/B4: 7.15764  Sterimol/L: 15.6048 
 
 Surface and Volume Properties
  Accessible surface: 492.6  Positive charged surface: 378.405  Negative charged surface: 114.195  Volume: 249.625
  Hydrophobic surface: 335.462  Hydrophilic surface: 157.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.