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PUBCHEM-ZINC01023827

 MMsINC code: MMs02759421
Type: Neutral
Formula: C10H12N4O
SMILES:   O(CC)c1c2c(nc(nc2N)N)ccc1
InChI:   InChI=1/C10H12N4O/c1-2-15-7-5-3-4-6-8(7)9(11)14-10(12)13-6/h3-5H,2H2,1H3,(H4,11,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.05745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.233 g/mol  logS: -2.86677  SlogP: 1.1929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155489  Sterimol/B1: 2.38032  Sterimol/B2: 2.38425  Sterimol/B3: 3.41355
  Sterimol/B4: 6.38678  Sterimol/L: 13.0982 
 
 Surface and Volume Properties
  Accessible surface: 410.313  Positive charged surface: 288.539  Negative charged surface: 116.07  Volume: 193.75
  Hydrophobic surface: 211.395  Hydrophilic surface: 198.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.