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ASINEX-ZINC02741822

 MMsINC code: MMs00277294
Type: Neutral
Formula: C12H10N4O2
SMILES:   O=C(NCC#N)c1cc(ccc1)C(=O)NCC#N
InChI:   InChI=1/C12H10N4O2/c13-4-6-15-11(17)9-2-1-3-10(8-9)12(18)16-7-5-14/h1-3,8H,6-7H2,(H,15,17)(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.238 g/mol  logS: -2.43188  SlogP: 0.193368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00774766  Sterimol/B1: 2.37414  Sterimol/B2: 2.37624  Sterimol/B3: 2.56382
  Sterimol/B4: 5.78077  Sterimol/L: 17.6899 
 
 Surface and Volume Properties
  Accessible surface: 473.395  Positive charged surface: 258.394  Negative charged surface: 215.001  Volume: 224.875
  Hydrophobic surface: 202.241  Hydrophilic surface: 271.154
 
 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.