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PEPTECH-ZINC02597551

 MMsINC code: MMs02616921
Type: Neutral
Formula: C10H10N2O2
SMILES:   OC(=O)CC(N)c1cc(ccc1)C#N
InChI:   InChI=1/C10H10N2O2/c11-6-7-2-1-3-8(4-7)9(12)5-10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.202 g/mol  logS: -1.27849  SlogP: 1.12828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113917  Sterimol/B1: 2.44844  Sterimol/B2: 2.48988  Sterimol/B3: 4.05584
  Sterimol/B4: 6.2251  Sterimol/L: 12.6306 
 
 Surface and Volume Properties
  Accessible surface: 392.313  Positive charged surface: 223.579  Negative charged surface: 168.733  Volume: 180
  Hydrophobic surface: 171.505  Hydrophilic surface: 220.808
 
 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.