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APOLLO-ZINC04100375

 MMsINC code: MMs00056757
Type: Neutral
Formula: C7H7N3O5
SMILES:   O(C)c1ccc(N)c([N+](=O)[O-])c1[N+](=O)[O-]
InChI:   InChI=1/C7H7N3O5/c1-15-5-3-2-4(8)6(9(11)12)7(5)10(13)14/h2-3H,8H2,1H3

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Potential Energy
Epot(MMFF94)=71.1489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.149 g/mol  logS: -2.7366  SlogP: 1.0938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499966  Sterimol/B1: 2.86787  Sterimol/B2: 2.87243  Sterimol/B3: 4.25507
  Sterimol/B4: 4.96583  Sterimol/L: 10.6804 
 
 Surface and Volume Properties
  Accessible surface: 373.028  Positive charged surface: 175.476  Negative charged surface: 197.552  Volume: 164.75
  Hydrophobic surface: 165.928  Hydrophilic surface: 207.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.