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PUBCHEM-ZINC06320739

 MMsINC code: MMs03672235
Type: Ionized
Formula: C9H8N5O3-
SMILES:   O=C(NCCC(=O)[O-])c1ncnc2[nH]cnc12
InChI:   InChI=1/C9H9N5O3/c15-5(16)1-2-10-9(17)7-6-8(13-3-11-6)14-4-12-7/h3-4H,1-2H2,(H,10,17)(H,15,16)(H,11,12,13,14)/p-1

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Potential Energy
Epot(MMFF94)=17.5485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.195 g/mol  logS: -1.9092  SlogP: -1.7773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105781  Sterimol/B1: 2.37134  Sterimol/B2: 2.37136  Sterimol/B3: 2.55071
  Sterimol/B4: 5.97961  Sterimol/L: 14.6513 
 
 Surface and Volume Properties
  Accessible surface: 423.552  Positive charged surface: 284.486  Negative charged surface: 139.066  Volume: 194.5
  Hydrophobic surface: 166.52  Hydrophilic surface: 257.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:


MMs03672234
PUBCHEM-ZINC06320739