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NCID-ZINC04877400

 MMsINC code: MMs02411388
Type: Neutral
Formula: C7H10N4O2
SMILES:   O=C1NC(=NC(C)=C1NC(=O)C)N
InChI:   InChI=1/C7H10N4O2/c1-3-5(10-4(2)12)6(13)11-7(8)9-3/h1-2H3,(H,10,12)(H3,8,9,11,13)

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Potential Energy
Epot(MMFF94)=16.8745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.183 g/mol  logS: -1.16545  SlogP: -1.2015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471631  Sterimol/B1: 2.13207  Sterimol/B2: 2.53172  Sterimol/B3: 2.9093
  Sterimol/B4: 6.48679  Sterimol/L: 11.6837 
 
 Surface and Volume Properties
  Accessible surface: 369.761  Positive charged surface: 246.937  Negative charged surface: 122.824  Volume: 162.125
  Hydrophobic surface: 168.9  Hydrophilic surface: 200.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.