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ENAMINE-ZINC05071648

 MMsINC code: MMs01582949
Type: Neutral
Formula: C10H10N2
SMILES:   N=C(C(C#N)C)c1ccccc1
InChI:   InChI=1/C10H10N2/c1-8(7-11)10(12)9-5-3-2-4-6-9/h2-6,8,12H,1H3/b12-10+/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.204 g/mol  logS: -2.35161  SlogP: 2.21415  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0625764  Sterimol/B1: 2.41837  Sterimol/B2: 2.57587  Sterimol/B3: 3.56656
  Sterimol/B4: 5.16978  Sterimol/L: 11.9401 
 
 Surface and Volume Properties
  Accessible surface: 361.984  Positive charged surface: 192.947  Negative charged surface: 169.037  Volume: 167.25
  Hydrophobic surface: 234.426  Hydrophilic surface: 127.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.