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IBS-ZINC00382971

 MMsINC code: MMs01735507
Type: Neutral
Formula: C9H10N4O
SMILES:   O=C1N=C(n2nc(cc2C)C)C=CN1
InChI:   InChI=1/C9H10N4O/c1-6-5-7(2)13(12-6)8-3-4-10-9(14)11-8/h3-5H,1-2H3,(H,10,11,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.206 g/mol  logS: -1.47373  SlogP: 0.98344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175805  Sterimol/B1: 2.51219  Sterimol/B2: 2.51503  Sterimol/B3: 2.8327
  Sterimol/B4: 5.9661  Sterimol/L: 12.032 
 
 Surface and Volume Properties
  Accessible surface: 387.925  Positive charged surface: 228.196  Negative charged surface: 159.729  Volume: 179
  Hydrophobic surface: 273.203  Hydrophilic surface: 114.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.