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PUBCHEM-ZINC01859121

 MMsINC code: MMs02828422
Type: Neutral
Formula: C10H11N3O4
SMILES:   O=C1N(C)C(=O)Nc2c1[nH]cc2C(OCC)=O
InChI:   InChI=1/C10H11N3O4/c1-3-17-9(15)5-4-11-7-6(5)12-10(16)13(2)8(7)14/h4,11H,3H2,1-2H3,(H,12,16)

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Potential Energy
Epot(MMFF94)=-7.4412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.215 g/mol  logS: -1.13699  SlogP: 0.8089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129725  Sterimol/B1: 2.37684  Sterimol/B2: 2.38175  Sterimol/B3: 4.26776
  Sterimol/B4: 4.39853  Sterimol/L: 14.6978 
 
 Surface and Volume Properties
  Accessible surface: 439.033  Positive charged surface: 295.66  Negative charged surface: 143.373  Volume: 204.875
  Hydrophobic surface: 217.857  Hydrophilic surface: 221.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.