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ASINEX-ZINC04797317

 MMsINC code: MMs00371169
Type: Neutral
Formula: C15H13N3O
SMILES:   Oc1ccccc1\C=N/c1cc2ncn(c2cc1)C
InChI:   InChI=1/C15H13N3O/c1-18-10-17-13-8-12(6-7-14(13)18)16-9-11-4-2-3-5-15(11)19/h2-10,19H,1H3/b16-9-

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Potential Energy
Epot(MMFF94)=84.7628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.289 g/mol  logS: -3.26138  SlogP: 3.3887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119858  Sterimol/B1: 2.70964  Sterimol/B2: 3.38711  Sterimol/B3: 4.12323
  Sterimol/B4: 5.74468  Sterimol/L: 13.0188 
 
 Surface and Volume Properties
  Accessible surface: 457.744  Positive charged surface: 317.384  Negative charged surface: 140.36  Volume: 242.5
  Hydrophobic surface: 354.552  Hydrophilic surface: 103.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.