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ASINEX-ZINC03440665

 MMsINC code: MMs00288756
Type: Neutral
Formula: C11H13N3
SMILES:   n1n(C(C)c2ccccc2)c(N)cc1
InChI:   InChI=1/C11H13N3/c1-9(10-5-3-2-4-6-10)14-11(12)7-8-13-14/h2-9H,12H2,1H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.246 g/mol  logS: -1.84218  SlogP: 2.1701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262387  Sterimol/B1: 1.9748  Sterimol/B2: 3.44446  Sterimol/B3: 4.75585
  Sterimol/B4: 5.39969  Sterimol/L: 11.4632 
 
 Surface and Volume Properties
  Accessible surface: 405.366  Positive charged surface: 259.478  Negative charged surface: 145.888  Volume: 195.625
  Hydrophobic surface: 326.863  Hydrophilic surface: 78.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.