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PUBCHEM-ZINC02534177

 MMsINC code: MMs02896235
Type: Neutral
Formula: C12H13N3
SMILES:   [nH]1nc2NCCc2c1Cc1ccccc1
InChI:   InChI=1/C12H13N3/c1-2-4-9(5-3-1)8-11-10-6-7-13-12(10)15-14-11/h1-5H,6-8H2,(H2,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.257 g/mol  logS: -2.06836  SlogP: 1.96844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129605  Sterimol/B1: 2.1913  Sterimol/B2: 3.28597  Sterimol/B3: 4.47061
  Sterimol/B4: 5.50966  Sterimol/L: 11.6645 
 
 Surface and Volume Properties
  Accessible surface: 407.779  Positive charged surface: 283.415  Negative charged surface: 124.364  Volume: 202.75
  Hydrophobic surface: 287.222  Hydrophilic surface: 120.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.