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IBS-ZINC00348727

 MMsINC code: MMs01735096
Type: Neutral
Formula: C9H9N3O2
SMILES:   O=C1NC(=O)Nc2nc(cc(c12)C)C
InChI:   InChI=1/C9H9N3O2/c1-4-3-5(2)10-7-6(4)8(13)12-9(14)11-7/h3H,1-2H3,(H2,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=-2.07439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.19 g/mol  logS: -1.77833  SlogP: 0.97374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253249  Sterimol/B1: 1.99745  Sterimol/B2: 2.51201  Sterimol/B3: 2.52056
  Sterimol/B4: 6.93094  Sterimol/L: 10.7872 
 
 Surface and Volume Properties
  Accessible surface: 367.094  Positive charged surface: 228.828  Negative charged surface: 138.266  Volume: 170.375
  Hydrophobic surface: 198.729  Hydrophilic surface: 168.365
 
 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.