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ASINEX-ZINC04999316

 MMsINC code: MMs00428206
Type: Neutral
Formula: C15H12N6O2
SMILES:   o1cccc1C(=O)Nc1n(ncc1C#N)-c1nc(cc(n1)C)C
InChI:   InChI=1/C15H12N6O2/c1-9-6-10(2)19-15(18-9)21-13(11(7-16)8-17-21)20-14(22)12-4-3-5-23-12/h3-6,8H,1-2H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.301 g/mol  logS: -4.05392  SlogP: 1.99612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572258  Sterimol/B1: 2.27606  Sterimol/B2: 2.53251  Sterimol/B3: 3.95122
  Sterimol/B4: 9.5122  Sterimol/L: 14.1504 
 
 Surface and Volume Properties
  Accessible surface: 543.906  Positive charged surface: 312.646  Negative charged surface: 231.26  Volume: 279.125
  Hydrophobic surface: 393.135  Hydrophilic surface: 150.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.