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PUBCHEM-ZINC01002830

 MMsINC code: MMs02754348
Type: Neutral
Formula: C13H15N3O2
SMILES:   O=C(Nc1nc(NC(=O)C2CC2)ccc1)C1CC1
InChI:   InChI=1/C13H15N3O2/c17-12(8-4-5-8)15-10-2-1-3-11(14-10)16-13(18)9-6-7-9/h1-3,8-9H,4-7H2,(H2,14,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -1.77116  SlogP: 1.7786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493848  Sterimol/B1: 2.56556  Sterimol/B2: 3.21075  Sterimol/B3: 3.22375
  Sterimol/B4: 8.55012  Sterimol/L: 13.2131 
 
 Surface and Volume Properties
  Accessible surface: 490.876  Positive charged surface: 323.692  Negative charged surface: 167.184  Volume: 241.25
  Hydrophobic surface: 317.275  Hydrophilic surface: 173.601
 
 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.