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NCID-ZINC04720666

 MMsINC code: MMs02396549
Type: Neutral
Formula: C9H10N2
SMILES:   N#CC1C2CC(CC2)C1C#N
InChI:   InChI=1/C9H10N2/c10-4-8-6-1-2-7(3-6)9(8)5-11/h6-9H,1-3H2/t6-,7+,8+,9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.193 g/mol  logS: -1.85424  SlogP: 1.69587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.396056  Sterimol/B1: 2.79718  Sterimol/B2: 2.90804  Sterimol/B3: 3.95848
  Sterimol/B4: 4.42018  Sterimol/L: 9.05527 
 
 Surface and Volume Properties
  Accessible surface: 324.207  Positive charged surface: 198.853  Negative charged surface: 125.354  Volume: 154.5
  Hydrophobic surface: 203.072  Hydrophilic surface: 121.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.