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ASINEX-ZINC04945488

 MMsINC code: MMs00410514
Type: Neutral
Formula: C14H11N5O2
SMILES:   O=C1NC=2N=C(NC(=O)C=2C(C1C#N)c1ccccc1)N
InChI:   InChI=1/C14H11N5O2/c15-6-8-9(7-4-2-1-3-5-7)10-11(17-12(8)20)18-14(16)19-13(10)21/h1-5,8-9H,(H4,16,17,18,19,20,21)/t8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.55186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.275 g/mol  logS: -3.13735  SlogP: -0.304116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253001  Sterimol/B1: 2.44765  Sterimol/B2: 3.11819  Sterimol/B3: 5.12621
  Sterimol/B4: 6.65747  Sterimol/L: 12.152 
 
 Surface and Volume Properties
  Accessible surface: 464.891  Positive charged surface: 268.244  Negative charged surface: 196.646  Volume: 245.875
  Hydrophobic surface: 180.455  Hydrophilic surface: 284.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.