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ACROSORGANICS-ZINC03860904

 MMsINC code: MMs00015629
Type: Neutral
Formula: C7H8N2O3
SMILES:   O(C)c1cc([N+](=O)[O-])ccc1N
InChI:   InChI=1/C7H8N2O3/c1-12-7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.152 g/mol  logS: -1.94637  SlogP: 1.1856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192598  Sterimol/B1: 2.37329  Sterimol/B2: 2.3771  Sterimol/B3: 2.87449
  Sterimol/B4: 6.33778  Sterimol/L: 10.522 
 
 Surface and Volume Properties
  Accessible surface: 343.111  Positive charged surface: 204.633  Negative charged surface: 138.478  Volume: 146.375
  Hydrophobic surface: 197.229  Hydrophilic surface: 145.882
 
 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.