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CHEMDIV-ZINC04928914

 MMsINC code: MMs00969163
Type: Neutral
Formula: C19H15N3O3
SMILES:   O=C1NC(c2c1[nH]nc2-c1ccccc1)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C19H15N3O3/c1-25-19(24)13-9-7-12(8-10-13)15-14-16(11-5-3-2-4-6-11)21-22-17(14)18(23)20-15/h2-10,15H,1H3,(H,20,23)(H,21,22)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=99.5426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.347 g/mol  logS: -4.78718  SlogP: 2.7916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104878  Sterimol/B1: 2.46499  Sterimol/B2: 4.75814  Sterimol/B3: 5.82857
  Sterimol/B4: 7.13555  Sterimol/L: 14.3657 
 
 Surface and Volume Properties
  Accessible surface: 555.615  Positive charged surface: 336.816  Negative charged surface: 218.799  Volume: 306.25
  Hydrophobic surface: 365.545  Hydrophilic surface: 190.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.