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ASINEX-ZINC04008784

 MMsINC code: MMs00295871
Type: Ionized
Formula: C6H7N4O4-
SMILES:   O=C1NC2NC(=O)NC2N1CC(=O)[O-]
InChI:   InChI=1/C6H8N4O4/c11-2(12)1-10-4-3(8-6(10)14)7-5(13)9-4/h3-4H,1H2,(H,8,14)(H,11,12)(H2,7,9,13)/p-1/t3-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=-31.6238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.146 g/mol  logS: 0.17244  SlogP: -3.2735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158413  Sterimol/B1: 3.06944  Sterimol/B2: 3.12545  Sterimol/B3: 3.92789
  Sterimol/B4: 4.84102  Sterimol/L: 10.2463 
 
 Surface and Volume Properties
  Accessible surface: 343.707  Positive charged surface: 206.232  Negative charged surface: 137.475  Volume: 151.75
  Hydrophobic surface: 79.6967  Hydrophilic surface: 264.0103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00295870
ASINEX-ZINC04008784