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NCID-ZINC05082757

 MMsINC code: MMs02438173
Type: Neutral
Formula: C10H11N3O5
SMILES:   O(N(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CC=C
InChI:   InChI=1/C10H11N3O5/c1-3-6-18-11(2)9-5-4-8(12(14)15)7-10(9)13(16)17/h3-5,7H,1,6H2,2H3

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Potential Energy
Epot(MMFF94)=126.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.214 g/mol  logS: -3.4066  SlogP: 2.0568  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.233516  Sterimol/B1: 2.13979  Sterimol/B2: 3.10363  Sterimol/B3: 5.89658
  Sterimol/B4: 6.47595  Sterimol/L: 13.4172 
 
 Surface and Volume Properties
  Accessible surface: 453.229  Positive charged surface: 217.184  Negative charged surface: 236.045  Volume: 217.25
  Hydrophobic surface: 245.493  Hydrophilic surface: 207.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.