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CHEMBLOCK-ZINC00266294

 MMsINC code: MMs00503550
Type: Neutral
Formula: C10H7N3O3
SMILES:   O=Cc1c[nH]nc1-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C10H7N3O3/c14-6-8-5-11-12-10(8)7-2-1-3-9(4-7)13(15)16/h1-6H,(H,11,12)

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Potential Energy
Epot(MMFF94)=59.6139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.184 g/mol  logS: -3.01244  SlogP: 1.7974  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0343204  Sterimol/B1: 2.10929  Sterimol/B2: 2.51886  Sterimol/B3: 3.24325
  Sterimol/B4: 6.10233  Sterimol/L: 12.6017 
 
 Surface and Volume Properties
  Accessible surface: 394.81  Positive charged surface: 172.534  Negative charged surface: 222.276  Volume: 184.875
  Hydrophobic surface: 163.483  Hydrophilic surface: 231.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.