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PUBCHEM-ZINC01101998

 MMsINC code: MMs02770435
Type: Neutral
Formula: C7H10N4O2
SMILES:   O=C(NO)c1nc(N(C)C)cnc1
InChI:   InChI=1/C7H10N4O2/c1-11(2)6-4-8-3-5(9-6)7(12)10-13/h3-4,13H,1-2H3,(H,10,12)

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Potential Energy
Epot(MMFF94)=80.7041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.183 g/mol  logS: 0.6843  SlogP: -0.3384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210234  Sterimol/B1: 2.15324  Sterimol/B2: 2.5926  Sterimol/B3: 3.94114
  Sterimol/B4: 4.57805  Sterimol/L: 11.5686 
 
 Surface and Volume Properties
  Accessible surface: 375.619  Positive charged surface: 296.815  Negative charged surface: 78.8033  Volume: 164
  Hydrophobic surface: 214.007  Hydrophilic surface: 161.612
 
 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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Ions/Tautomers related molecules: no related molecules available.