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IBS-ZINC05346545

 MMsINC code: MMs01942049
Type: Neutral
Formula: C17H13N5O
SMILES:   Oc1ccccc1Nc1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C17H13N5O/c23-15-9-5-4-8-14(15)21-16-13-10-20-22(17(13)19-11-18-16)12-6-2-1-3-7-12/h1-11,23H,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=106.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.325 g/mol  logS: -4.62246  SlogP: 3.2647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112666  Sterimol/B1: 2.61768  Sterimol/B2: 2.83638  Sterimol/B3: 3.8324
  Sterimol/B4: 4.80337  Sterimol/L: 17.3335 
 
 Surface and Volume Properties
  Accessible surface: 535.373  Positive charged surface: 329.263  Negative charged surface: 200.291  Volume: 283
  Hydrophobic surface: 422.75  Hydrophilic surface: 112.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.