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PUBCHEM-ZINC06452589

 MMsINC code: MMs03741328
Type: Neutral
Formula: C8H8N4O5
SMILES:   O=C1NC(=O)N(C=2NC(=O)N(C1=2)CC(O)=O)C
InChI:   InChI=1/C8H8N4O5/c1-11-5-4(6(15)10-7(11)16)12(2-3(13)14)8(17)9-5/h2H2,1H3,(H,9,17)(H,13,14)(H,10,15,16)

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Potential Energy
Epot(MMFF94)=5.89717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.175 g/mol  logS: -0.77985  SlogP: -1.5531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726961  Sterimol/B1: 3.06331  Sterimol/B2: 3.0991  Sterimol/B3: 3.76712
  Sterimol/B4: 5.26458  Sterimol/L: 12.1272 
 
 Surface and Volume Properties
  Accessible surface: 391.256  Positive charged surface: 255.4  Negative charged surface: 135.856  Volume: 185.125
  Hydrophobic surface: 104.803  Hydrophilic surface: 286.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03741329
PUBCHEM-ZINC06452589