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NCID-ZINC05492554

MMsINC code: MMs02466035

Type: Neutral
Formula: C11H10N4O2
SMILES:   Oc1ccccc1C1N=C(NC(=O)C1)NC#N
InChI:   InChI=1/C11H10N4O2/c12-6-13-11-14-8(5-10(17)15-11)7-3-1-2-4-9(7)16/h1-4,8,16H,5H2,(H2,13,14,15,17)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-15.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.227 g/mol  logS: -1.95645  SlogP: 0.475384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689154  Sterimol/B1: 2.50923  Sterimol/B2: 2.75543  Sterimol/B3: 3.49318
  Sterimol/B4: 6.24647  Sterimol/L: 13.8205 
 
 Surface and Volume Properties
  Accessible surface: 433.503  Positive charged surface: 246.326  Negative charged surface: 187.176  Volume: 207
  Hydrophobic surface: 198.738  Hydrophilic surface: 234.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.