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ASINEX-ZINC05003003

 MMsINC code: MMs00432465
Type: Neutral
Formula: C15H14N4O2
SMILES:   O=C1N(N=C(C)C1C)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C15H14N4O2/c1-9-10(2)18-19(14(9)21)15-16-12(8-13(20)17-15)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,16,17,20)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.303 g/mol  logS: -3.63377  SlogP: 1.3675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188099  Sterimol/B1: 2.42733  Sterimol/B2: 2.70787  Sterimol/B3: 3.60236
  Sterimol/B4: 7.95876  Sterimol/L: 15.3661 
 
 Surface and Volume Properties
  Accessible surface: 507.002  Positive charged surface: 291.72  Negative charged surface: 215.282  Volume: 261.5
  Hydrophobic surface: 355.354  Hydrophilic surface: 151.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.