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CHEMDIV-ZINC00208629

 MMsINC code: MMs00839951
Type: Neutral
Formula: C14H13N3O
SMILES:   O=C1n2nc(cc2NC(=C1)C)-c1ccc(cc1)C
InChI:   InChI=1/C14H13N3O/c1-9-3-5-11(6-4-9)12-8-13-15-10(2)7-14(18)17(13)16-12/h3-8,15H,1-2H3

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Potential Energy
Epot(MMFF94)=76.8243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.278 g/mol  logS: -3.80663  SlogP: 2.82802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00619744  Sterimol/B1: 2.10217  Sterimol/B2: 2.51207  Sterimol/B3: 3.4945
  Sterimol/B4: 4.93214  Sterimol/L: 15.8056 
 
 Surface and Volume Properties
  Accessible surface: 464.851  Positive charged surface: 247.026  Negative charged surface: 217.825  Volume: 231.125
  Hydrophobic surface: 375.376  Hydrophilic surface: 89.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.