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PUBCHEM-ZINC00217394

 MMsINC code: MMs02641136
Type: Neutral
Formula: C13H15N3O
SMILES:   O=C(NC(Cc1ccccc1)C)c1nc[nH]c1
InChI:   InChI=1/C13H15N3O/c1-10(7-11-5-3-2-4-6-11)16-13(17)12-8-14-9-15-12/h2-6,8-10H,7H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.283 g/mol  logS: -2.44473  SlogP: 1.77067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147115  Sterimol/B1: 2.11425  Sterimol/B2: 3.07956  Sterimol/B3: 3.79075
  Sterimol/B4: 8.33857  Sterimol/L: 12.444 
 
 Surface and Volume Properties
  Accessible surface: 461.713  Positive charged surface: 298.197  Negative charged surface: 163.516  Volume: 230.5
  Hydrophobic surface: 344.286  Hydrophilic surface: 117.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.