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ASINEX-ZINC00186833

 MMsINC code: MMs00087764
Type: Neutral
Formula: C15H13N5O
SMILES:   O(c1ccc(cc1)-c1nc(nc(n1)N)N)c1ccccc1
InChI:   InChI=1/C15H13N5O/c16-14-18-13(19-15(17)20-14)10-6-8-12(9-7-10)21-11-4-2-1-3-5-11/h1-9H,(H4,16,17,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.1397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.303 g/mol  logS: -5.56381  SlogP: 2.4953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670701  Sterimol/B1: 2.80673  Sterimol/B2: 4.48533  Sterimol/B3: 4.50158
  Sterimol/B4: 4.85414  Sterimol/L: 16.0249 
 
 Surface and Volume Properties
  Accessible surface: 521.994  Positive charged surface: 324.645  Negative charged surface: 192.311  Volume: 261.5
  Hydrophobic surface: 320.618  Hydrophilic surface: 201.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.