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PUBCHEM-ZINC02519537

 MMsINC code: MMs02891913
Type: Neutral
Formula: C8H11N3O2
SMILES:   O=C(NC)c1c[nH]cc1C(=O)NC
InChI:   InChI=1/C8H11N3O2/c1-9-7(12)5-3-11-4-6(5)8(13)10-2/h3-4,11H,1-2H3,(H,9,12)(H,10,13)

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Potential Energy
Epot(MMFF94)=16.4267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.195 g/mol  logS: -0.12036  SlogP: -0.2661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016593  Sterimol/B1: 2.08664  Sterimol/B2: 2.37713  Sterimol/B3: 2.37717
  Sterimol/B4: 6.5399  Sterimol/L: 12.7367 
 
 Surface and Volume Properties
  Accessible surface: 382.303  Positive charged surface: 288.08  Negative charged surface: 94.2231  Volume: 170.625
  Hydrophobic surface: 221.353  Hydrophilic surface: 160.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.