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NANOSIN-ZINC01510591

 MMsINC code: MMs02196651
Type: Neutral
Formula: C12H12N2
SMILES:   Nc1c2c3c(CCc3ccc2N)cc1
InChI:   InChI=1/C12H12N2/c13-9-5-3-7-1-2-8-4-6-10(14)12(9)11(7)8/h3-6H,1-2,13-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.242 g/mol  logS: -3.55032  SlogP: 2.10274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295735  Sterimol/B1: 2.36255  Sterimol/B2: 2.42921  Sterimol/B3: 2.47886
  Sterimol/B4: 7.20355  Sterimol/L: 9.59117 
 
 Surface and Volume Properties
  Accessible surface: 374.317  Positive charged surface: 254.392  Negative charged surface: 109.544  Volume: 183.125
  Hydrophobic surface: 283.394  Hydrophilic surface: 90.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.