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PUBCHEM-ZINC06579497

 MMsINC code: MMs03806581
Type: Neutral
Formula: C12H13N3O2
SMILES:   o1ccnc1NC(=O)NCCc1ccccc1
InChI:   InChI=1/C12H13N3O2/c16-11(15-12-14-8-9-17-12)13-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.33129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.255 g/mol  logS: -2.67383  SlogP: 2.03877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054646  Sterimol/B1: 2.98355  Sterimol/B2: 3.61703  Sterimol/B3: 3.62063
  Sterimol/B4: 4.22345  Sterimol/L: 16.762 
 
 Surface and Volume Properties
  Accessible surface: 474.051  Positive charged surface: 298.717  Negative charged surface: 175.334  Volume: 224.125
  Hydrophobic surface: 357.948  Hydrophilic surface: 116.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.