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CHEMSTAR-ZINC04066969

 MMsINC code: MMs01095619
Type: Neutral
Formula: C15H13N3O
SMILES:   Oc1cc(ccc1\C=N\c1cc2c([nH]nc2)cc1)C
InChI:   InChI=1/C15H13N3O/c1-10-2-3-11(15(19)6-10)8-16-13-4-5-14-12(7-13)9-17-18-14/h2-9,19H,1H3,(H,17,18)/b16-8+

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Potential Energy
Epot(MMFF94)=70.5984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.289 g/mol  logS: -3.70431  SlogP: 3.32752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208917  Sterimol/B1: 2.69735  Sterimol/B2: 2.75172  Sterimol/B3: 3.78354
  Sterimol/B4: 4.21911  Sterimol/L: 16.2138 
 
 Surface and Volume Properties
  Accessible surface: 494.72  Positive charged surface: 307.474  Negative charged surface: 180.477  Volume: 244.25
  Hydrophobic surface: 383.465  Hydrophilic surface: 111.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.