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NIH-ZINC02498028

 MMsINC code: MMs02524062
Type: Neutral
Formula: C11H13N3O3
SMILES:   o1nc(cc1C(C)C)C(=O)Nc1noc(c1)C
InChI:   InChI=1/C11H13N3O3/c1-6(2)9-5-8(13-17-9)11(15)12-10-4-7(3)16-14-10/h4-6H,1-3H3,(H,12,14,15)

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Potential Energy
Epot(MMFF94)=46.1887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.243 g/mol  logS: -2.14207  SlogP: 2.34672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374187  Sterimol/B1: 2.40771  Sterimol/B2: 3.62372  Sterimol/B3: 3.6249
  Sterimol/B4: 4.69781  Sterimol/L: 15.9739 
 
 Surface and Volume Properties
  Accessible surface: 462.842  Positive charged surface: 261.771  Negative charged surface: 201.07  Volume: 218.375
  Hydrophobic surface: 304.125  Hydrophilic surface: 158.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.