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CHEMDIV-ZINC06749981

 MMsINC code: MMs01012735
Type: Neutral
Formula: C9H10N2
SMILES:   [nH]1ncc2c1c(cc(c2)C)C
InChI:   InChI=1/C9H10N2/c1-6-3-7(2)9-8(4-6)5-10-11-9/h3-5H,1-2H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.193 g/mol  logS: -2.30199  SlogP: 2.17974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343621  Sterimol/B1: 2.51215  Sterimol/B2: 2.5155  Sterimol/B3: 4.36628
  Sterimol/B4: 5.24226  Sterimol/L: 9.61838 
 
 Surface and Volume Properties
  Accessible surface: 338.589  Positive charged surface: 214.416  Negative charged surface: 118.544  Volume: 152.25
  Hydrophobic surface: 285.912  Hydrophilic surface: 52.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.