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PUBCHEM-ZINC05116318

 MMsINC code: MMs03204078
Type: Neutral
Formula: C9H10N2
SMILES:   n12cc(nc1C=CC=C2C)C
InChI:   InChI=1/C9H10N2/c1-7-6-11-8(2)4-3-5-9(11)10-7/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.193 g/mol  logS: -1.23527  SlogP: 2.07912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273693  Sterimol/B1: 1.969  Sterimol/B2: 2.37314  Sterimol/B3: 2.50789
  Sterimol/B4: 6.76205  Sterimol/L: 10.4493 
 
 Surface and Volume Properties
  Accessible surface: 345.361  Positive charged surface: 202.037  Negative charged surface: 143.324  Volume: 154.625
  Hydrophobic surface: 312.359  Hydrophilic surface: 33.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.