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PUBCHEM-ZINC06188174

 MMsINC code: MMs03589395
Type: Neutral
Formula: C14H13N3O
SMILES:   Oc1ccc(cc1)CNc1cc2[nH]ncc2cc1
InChI:   InChI=1/C14H13N3O/c18-13-5-1-10(2-6-13)8-15-12-4-3-11-9-16-17-14(11)7-12/h1-7,9,15,18H,8H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=60.9302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.278 g/mol  logS: -2.87001  SlogP: 3.147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569436  Sterimol/B1: 2.4229  Sterimol/B2: 3.76107  Sterimol/B3: 4.2535
  Sterimol/B4: 4.82179  Sterimol/L: 16.0129 
 
 Surface and Volume Properties
  Accessible surface: 474.767  Positive charged surface: 296.005  Negative charged surface: 172.764  Volume: 232.375
  Hydrophobic surface: 343.531  Hydrophilic surface: 131.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.