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ENAMINE-ZINC04218632

 MMsINC code: MMs01535624
Type: Neutral
Formula: C11H13N3
SMILES:   n1n(Cc2ccc(cc2)C)c(N)cc1
InChI:   InChI=1/C11H13N3/c1-9-2-4-10(5-3-9)8-14-11(12)6-7-13-14/h2-7H,8,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.246 g/mol  logS: -1.98889  SlogP: 2.08842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132905  Sterimol/B1: 2.47547  Sterimol/B2: 3.65411  Sterimol/B3: 3.92691
  Sterimol/B4: 4.47468  Sterimol/L: 12.1159 
 
 Surface and Volume Properties
  Accessible surface: 408.979  Positive charged surface: 265.142  Negative charged surface: 143.837  Volume: 196.125
  Hydrophobic surface: 337.577  Hydrophilic surface: 71.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.