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KEYORGANICS-ZINC01388165

 MMsINC code: MMs02097656
Type: Tautomer
Formula: C10H13N3O2
SMILES:   O=C(Nc1nc(cc(n1)C)C)\C=C(/O)\C
InChI:   InChI=1/C10H13N3O2/c1-6-4-7(2)12-10(11-6)13-9(15)5-8(3)14/h4-5,14H,1-3H3,(H,11,12,13,15)/b8-5-

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Potential Energy
Epot(MMFF94)=18.1564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.233 g/mol  logS: -1.90561  SlogP: 1.49374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136132  Sterimol/B1: 1.969  Sterimol/B2: 2.51217  Sterimol/B3: 2.51353
  Sterimol/B4: 7.08423  Sterimol/L: 13.8841 
 
 Surface and Volume Properties
  Accessible surface: 439.867  Positive charged surface: 288.333  Negative charged surface: 151.534  Volume: 202.5
  Hydrophobic surface: 326.326  Hydrophilic surface: 113.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02097653
KEYORGANICS-ZINC01388165