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NCID-ZINC01676284

MMsINC code: MMs02311507

Type: Neutral
Formula: C9H10N6
SMILES:   n1c(nc(nc1N)N)Nc1ccccc1
InChI:   InChI=1/C9H10N6/c10-7-13-8(11)15-9(14-7)12-6-4-2-1-3-5-6/h1-5H,(H5,10,11,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-52.5651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.221 g/mol  logS: -3.3175  SlogP: 0.7796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376325  Sterimol/B1: 2.6941  Sterimol/B2: 2.75056  Sterimol/B3: 4.08803
  Sterimol/B4: 4.33827  Sterimol/L: 12.94 
 
 Surface and Volume Properties
  Accessible surface: 408.965  Positive charged surface: 274.882  Negative charged surface: 134.083  Volume: 186.75
  Hydrophobic surface: 184.951  Hydrophilic surface: 224.014
 
 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.