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ENAMINE-ZINC04864342

 MMsINC code: MMs01558939
Type: Neutral
Formula: C13H11N5O
SMILES:   O=C1N=C(NC(=C1)C)N\N=C\c1ccc(cc1)C#N
InChI:   InChI=1/C13H11N5O/c1-9-6-12(19)17-13(16-9)18-15-8-11-4-2-10(7-14)3-5-11/h2-6,8H,1H3,(H2,16,17,18,19)/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.265 g/mol  logS: -3.17205  SlogP: 0.871384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00295357  Sterimol/B1: 2.37483  Sterimol/B2: 2.37528  Sterimol/B3: 3.45471
  Sterimol/B4: 5.46283  Sterimol/L: 17.5815 
 
 Surface and Volume Properties
  Accessible surface: 496.627  Positive charged surface: 275.814  Negative charged surface: 220.813  Volume: 242
  Hydrophobic surface: 278.251  Hydrophilic surface: 218.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.