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PUBCHEM-ZINC03715990

 MMsINC code: MMs03055288
Type: Neutral
Formula: C15H13N3
SMILES:   [nH]1nc(N)cc1-c1c2c3c(CCc3ccc2)cc1
InChI:   InChI=1/C15H13N3/c16-14-8-13(17-18-14)11-7-6-10-5-4-9-2-1-3-12(11)15(9)10/h1-3,6-8H,4-5H2,(H3,16,17,18)

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Potential Energy
Epot(MMFF94)=56.1628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.29 g/mol  logS: -4.97192  SlogP: 2.91064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306597  Sterimol/B1: 2.38208  Sterimol/B2: 2.55191  Sterimol/B3: 3.10467
  Sterimol/B4: 7.4627  Sterimol/L: 13.8116 
 
 Surface and Volume Properties
  Accessible surface: 447.588  Positive charged surface: 274.542  Negative charged surface: 161.974  Volume: 230.75
  Hydrophobic surface: 314.622  Hydrophilic surface: 132.966
 
 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.