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CHEMDIV-ZINC02484989

 MMsINC code: MMs00880432
Type: Neutral
Formula: C16H13N3O
SMILES:   Oc1n[nH]cc1-c1cc2[nH]c3c(cc(cc3)C)c2cc1
InChI:   InChI=1/C16H13N3O/c1-9-2-5-14-12(6-9)11-4-3-10(7-15(11)18-14)13-8-17-19-16(13)20/h2-8,18H,1H3,(H2,17,19,20)

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Potential Energy
Epot(MMFF94)=57.4838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.3 g/mol  logS: -4.80711  SlogP: 3.72522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225936  Sterimol/B1: 2.67656  Sterimol/B2: 2.78025  Sterimol/B3: 3.52634
  Sterimol/B4: 5.61823  Sterimol/L: 15.7125 
 
 Surface and Volume Properties
  Accessible surface: 491.878  Positive charged surface: 267.823  Negative charged surface: 212.34  Volume: 253.25
  Hydrophobic surface: 325.079  Hydrophilic surface: 166.799
 
 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


MMs00880433
CHEMDIV-ZINC02484989