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AURORAFEINCHEMIE-ZINC03958122

 MMsINC code: MMs00459414
Type: Neutral
Formula: C9H7N5O3
SMILES:   OC(=O)c1ccccc1C(=O)Nc1[nH]nnn1
InChI:   InChI=1/C9H7N5O3/c15-7(10-9-11-13-14-12-9)5-3-1-2-4-6(5)8(16)17/h1-4H,(H,16,17)(H2,10,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=40.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.187 g/mol  logS: -1.87659  SlogP: 0.1502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380308  Sterimol/B1: 2.50138  Sterimol/B2: 2.73288  Sterimol/B3: 2.99999
  Sterimol/B4: 7.23074  Sterimol/L: 12.8581 
 
 Surface and Volume Properties
  Accessible surface: 404.435  Positive charged surface: 193.901  Negative charged surface: 177.093  Volume: 189.125
  Hydrophobic surface: 186.16  Hydrophilic surface: 218.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs00459415
AURORAFEINCHEMIE-ZINC03958122