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OAKWOOD-ZINC02538874

 MMsINC code: MMs02545544
Type: Neutral
Formula: C12H15N3
SMILES:   n1n(Cc2ccccc2C)c(cc1N)C
InChI:   InChI=1/C12H15N3/c1-9-5-3-4-6-11(9)8-15-10(2)7-12(13)14-15/h3-7H,8H2,1-2H3,(H2,13,14)

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Potential Energy
Epot(MMFF94)=36.2962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.273 g/mol  logS: -2.30228  SlogP: 2.39684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163912  Sterimol/B1: 2.22084  Sterimol/B2: 2.96463  Sterimol/B3: 3.94211
  Sterimol/B4: 6.76194  Sterimol/L: 11.5899 
 
 Surface and Volume Properties
  Accessible surface: 417.632  Positive charged surface: 264.369  Negative charged surface: 153.263  Volume: 213.375
  Hydrophobic surface: 315.442  Hydrophilic surface: 102.19
 
 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.