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ASINEX-ZINC00216970

 MMsINC code: MMs00093660
Type: Neutral
Formula: C9H14N4O2
SMILES:   O=C1NC(=O)NC=C1N1CCN(CC1)C
InChI:   InChI=1/C9H14N4O2/c1-12-2-4-13(5-3-12)7-6-10-9(15)11-8(7)14/h6H,2-5H2,1H3,(H2,10,11,14,15)

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Potential Energy
Epot(MMFF94)=50.7254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.237 g/mol  logS: -0.42322  SlogP: -1.0854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110352  Sterimol/B1: 2.79765  Sterimol/B2: 3.22468  Sterimol/B3: 4.02431
  Sterimol/B4: 4.08339  Sterimol/L: 13.0743 
 
 Surface and Volume Properties
  Accessible surface: 397.382  Positive charged surface: 310.656  Negative charged surface: 86.7262  Volume: 193.75
  Hydrophobic surface: 230.524  Hydrophilic surface: 166.858
 
 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


MMs00093661
ASINEX-ZINC00216970