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ASINEX-ZINC04125097

 MMsINC code: MMs00305859
Type: Neutral
Formula: C8H12N4O4
SMILES:   O=C1NC2NC(=O)NC2N1C(C(OC)=O)C
InChI:   InChI=1/C8H12N4O4/c1-3(6(13)16-2)12-5-4(10-8(12)15)9-7(14)11-5/h3-5H,1-2H3,(H,10,15)(H2,9,11,14)/t3-,4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=46.2973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.208 g/mol  logS: -0.30665  SlogP: -1.4619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167207  Sterimol/B1: 2.16505  Sterimol/B2: 3.83872  Sterimol/B3: 4.11036
  Sterimol/B4: 5.36453  Sterimol/L: 12.9264 
 
 Surface and Volume Properties
  Accessible surface: 412.607  Positive charged surface: 299.376  Negative charged surface: 113.231  Volume: 191.25
  Hydrophobic surface: 179.102  Hydrophilic surface: 233.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.