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NCID-ZINC04801963

 MMsINC code: MMs02407196
Type: Neutral
Formula: C9H12N2
SMILES:   n1c2CCCCc2cnc1C
InChI:   InChI=1/C9H12N2/c1-7-10-6-8-4-2-3-5-9(8)11-7/h6H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.209 g/mol  logS: -1.36884  SlogP: 1.66376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687847  Sterimol/B1: 2.92224  Sterimol/B2: 2.95823  Sterimol/B3: 3.48523
  Sterimol/B4: 4.71212  Sterimol/L: 10.9826 
 
 Surface and Volume Properties
  Accessible surface: 347.69  Positive charged surface: 265.625  Negative charged surface: 82.0648  Volume: 158.875
  Hydrophobic surface: 315.378  Hydrophilic surface: 32.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.