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PUBCHEM-ZINC00398967

 MMsINC code: MMs02674961
Type: Neutral
Formula: C15H13N3O4
SMILES:   O1C(c2c(cccc2)C1=O)C1=C2N(CCN2)C(=O)N(C)C1=O
InChI:   InChI=1/C15H13N3O4/c1-17-13(19)10(12-16-6-7-18(12)15(17)21)11-8-4-2-3-5-9(8)14(20)22-11/h2-5,11,16H,6-7H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=30.0016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.286 g/mol  logS: -2.77967  SlogP: 0.7024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182963  Sterimol/B1: 1.969  Sterimol/B2: 3.8706  Sterimol/B3: 5.12404
  Sterimol/B4: 7.88563  Sterimol/L: 12.8315 
 
 Surface and Volume Properties
  Accessible surface: 486.113  Positive charged surface: 330.826  Negative charged surface: 155.287  Volume: 259.625
  Hydrophobic surface: 322.74  Hydrophilic surface: 163.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.