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NCID-ZINC05104470

 MMsINC code: MMs02440797
Type: Neutral
Formula: C9H11N3O5
SMILES:   O(CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C
InChI:   InChI=1/C9H11N3O5/c1-17-5-4-10-8-3-2-7(11(13)14)6-9(8)12(15)16/h2-3,6,10H,4-5H2,1H3

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Potential Energy
Epot(MMFF94)=85.6002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.203 g/mol  logS: -2.90444  SlogP: 1.5613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296768  Sterimol/B1: 2.34306  Sterimol/B2: 3.41982  Sterimol/B3: 4.29441
  Sterimol/B4: 4.68045  Sterimol/L: 14.3088 
 
 Surface and Volume Properties
  Accessible surface: 437.264  Positive charged surface: 235.852  Negative charged surface: 201.411  Volume: 202.75
  Hydrophobic surface: 265.395  Hydrophilic surface: 171.869
 
 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.