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ASINEX-ZINC04008784

 MMsINC code: MMs00295870
Type: Neutral
Formula: C6H8N4O4
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)/t3-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=-22.2334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.154 g/mol  logS: 0.43289  SlogP: -1.9388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190485  Sterimol/B1: 2.97334  Sterimol/B2: 3.49961  Sterimol/B3: 3.50904
  Sterimol/B4: 5.23474  Sterimol/L: 10.1368 
 
 Surface and Volume Properties
  Accessible surface: 347.176  Positive charged surface: 231.805  Negative charged surface: 115.371  Volume: 154.125
  Hydrophobic surface: 72.4563  Hydrophilic surface: 274.7197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00295871
ASINEX-ZINC04008784