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NCID-ZINC01580878

MMsINC code: MMs02238362

Type: Neutral
Formula: C12H14N6O
SMILES:   O=C(N)c1c(nc(nc1N)N)Nc1ccc(cc1)C
InChI:   InChI=1/C12H14N6O/c1-6-2-4-7(5-3-6)16-11-8(10(14)19)9(13)17-12(15)18-11/h2-5H,1H3,(H2,14,19)(H5,13,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=23.4443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.285 g/mol  logS: -3.30012  SlogP: 0.79192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372932  Sterimol/B1: 2.74203  Sterimol/B2: 3.39329  Sterimol/B3: 4.90121
  Sterimol/B4: 5.30519  Sterimol/L: 14.023 
 
 Surface and Volume Properties
  Accessible surface: 485.827  Positive charged surface: 321.751  Negative charged surface: 164.076  Volume: 237.625
  Hydrophobic surface: 214.515  Hydrophilic surface: 271.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.