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ASINEX-ZINC00249581

 MMsINC code: MMs00099276
Type: Neutral
Formula: C11H13N3
SMILES:   n1n(Cc2ccccc2)c(N)cc1C
InChI:   InChI=1/C11H13N3/c1-9-7-11(12)14(13-9)8-10-5-3-2-4-6-10/h2-7H,8,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.246 g/mol  logS: -1.82836  SlogP: 2.08842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1344  Sterimol/B1: 2.5083  Sterimol/B2: 2.71814  Sterimol/B3: 4.40407
  Sterimol/B4: 5.99969  Sterimol/L: 12.1147 
 
 Surface and Volume Properties
  Accessible surface: 409.637  Positive charged surface: 254.236  Negative charged surface: 155.402  Volume: 196
  Hydrophobic surface: 339.917  Hydrophilic surface: 69.72
 
 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.