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NCID-ZINC04824854

 MMsINC code: MMs02410411
Type: Neutral
Formula: C9H9N3O6
SMILES:   O(C(=O)CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C
InChI:   InChI=1/C9H9N3O6/c1-18-9(13)5-10-7-3-2-6(11(14)15)4-8(7)12(16)17/h2-4,10H,5H2,1H3

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Potential Energy
Epot(MMFF94)=93.0965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.186 g/mol  logS: -3.16997  SlogP: 1.0879  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0127575  Sterimol/B1: 2.4225  Sterimol/B2: 2.47201  Sterimol/B3: 3.74999
  Sterimol/B4: 5.46994  Sterimol/L: 15.1548 
 
 Surface and Volume Properties
  Accessible surface: 440.964  Positive charged surface: 214.792  Negative charged surface: 226.172  Volume: 202.5
  Hydrophobic surface: 228.981  Hydrophilic surface: 211.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.