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NCID-ZINC01576588

 MMsINC code: MMs02235149
Type: Neutral
Formula: C13H13N3O2
SMILES:   O1C(=N\C(=C\C=N\N(C)C)\C1=O)c1ccccc1
InChI:   InChI=1/C13H13N3O2/c1-16(2)14-9-8-11-13(17)18-12(15-11)10-6-4-3-5-7-10/h3-9H,1-2H3/b11-8+,14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.266 g/mol  logS: -3.1893  SlogP: 1.4213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.005091  Sterimol/B1: 2.37488  Sterimol/B2: 2.51365  Sterimol/B3: 2.59795
  Sterimol/B4: 5.0657  Sterimol/L: 17.1689 
 
 Surface and Volume Properties
  Accessible surface: 493.49  Positive charged surface: 331.807  Negative charged surface: 161.682  Volume: 236.625
  Hydrophobic surface: 391.486  Hydrophilic surface: 102.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.