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PUBCHEM-ZINC03954379

 MMsINC code: MMs03085165
Type: Neutral
Formula: C9H7N5O3
SMILES:   O=C1NC(=Nc2ncc(nc12)C=O)NC(=O)C
InChI:   InChI=1/C9H7N5O3/c1-4(16)11-9-13-7-6(8(17)14-9)12-5(3-15)2-10-7/h2-3H,1H3,(H2,10,11,13,14,16,17)

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Potential Energy
Epot(MMFF94)=54.0883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.187 g/mol  logS: -0.53427  SlogP: -0.8439  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00588948  Sterimol/B1: 2.09806  Sterimol/B2: 2.51203  Sterimol/B3: 3.11124
  Sterimol/B4: 5.68326  Sterimol/L: 14.0236 
 
 Surface and Volume Properties
  Accessible surface: 414.494  Positive charged surface: 266.421  Negative charged surface: 148.072  Volume: 189.25
  Hydrophobic surface: 146.679  Hydrophilic surface: 267.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.