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PUBCHEM-ZINC06452589

 MMsINC code: MMs03741329
Type: Ionized
Formula: C8H7N4O5-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.35573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.167 g/mol  logS: -1.0403  SlogP: -2.8878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660722  Sterimol/B1: 2.81801  Sterimol/B2: 3.54736  Sterimol/B3: 3.79018
  Sterimol/B4: 5.34855  Sterimol/L: 12.1354 
 
 Surface and Volume Properties
  Accessible surface: 387.158  Positive charged surface: 225.986  Negative charged surface: 161.172  Volume: 185
  Hydrophobic surface: 111.169  Hydrophilic surface: 275.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03741328
PUBCHEM-ZINC06452589