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CHEMBLOCK-ZINC06658077

 MMsINC code: MMs00581531
Type: Neutral
Formula: C11H8N2O5
SMILES:   O(C(=O)C(=O)c1c2cc([N+](=O)[O-])ccc2[nH]c1)C
InChI:   InChI=1/C11H8N2O5/c1-18-11(15)10(14)8-5-12-9-3-2-6(13(16)17)4-7(8)9/h2-5,12H,1H3

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Potential Energy
Epot(MMFF94)=73.6003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.194 g/mol  logS: -3.17809  SlogP: 1.4318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0053202  Sterimol/B1: 2.37232  Sterimol/B2: 2.37766  Sterimol/B3: 4.31309
  Sterimol/B4: 5.30551  Sterimol/L: 14.4904 
 
 Surface and Volume Properties
  Accessible surface: 435.371  Positive charged surface: 215.519  Negative charged surface: 213.87  Volume: 206.25
  Hydrophobic surface: 230.379  Hydrophilic surface: 204.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.