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NCID-ZINC05004427

 MMsINC code: MMs02426655
Type: Neutral
Formula: C16H17N3O
SMILES:   O=C(N\N=C(\Cc1ccccc1)/c1ccc(cc1)C)N
InChI:   InChI=1/C16H17N3O/c1-12-7-9-14(10-8-12)15(18-19-16(17)20)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H3,17,19,20)/b18-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.332 g/mol  logS: -4.31955  SlogP: 2.61009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103633  Sterimol/B1: 2.89167  Sterimol/B2: 4.05705  Sterimol/B3: 5.50261
  Sterimol/B4: 6.12423  Sterimol/L: 13.4951 
 
 Surface and Volume Properties
  Accessible surface: 505.719  Positive charged surface: 292.992  Negative charged surface: 212.727  Volume: 270
  Hydrophobic surface: 379.299  Hydrophilic surface: 126.42
 
 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.