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ASINEX-ZINC04008802

 MMsINC code: MMs00295875
Type: Ionized
Formula: C7H9N4O4-
SMILES:   O=C1NC2NC(=O)NC2N1C(C(=O)[O-])C
InChI:   InChI=1/C7H10N4O4/c1-2(5(12)13)11-4-3(9-7(11)15)8-6(14)10-4/h2-4H,1H3,(H,9,15)(H,12,13)(H2,8,10,14)/p-1/t2-,3-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=-23.5071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.173 g/mol  logS: -0.15477  SlogP: -2.885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135402  Sterimol/B1: 3.14295  Sterimol/B2: 3.24221  Sterimol/B3: 3.30419
  Sterimol/B4: 4.96055  Sterimol/L: 10.4826 
 
 Surface and Volume Properties
  Accessible surface: 361.435  Positive charged surface: 222.396  Negative charged surface: 139.039  Volume: 169.625
  Hydrophobic surface: 101.748  Hydrophilic surface: 259.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00295874
ASINEX-ZINC04008802