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ACROSORGANICS-ZINC03861396

 MMsINC code: MMs00015891
Type: Neutral
Formula: C8H9N3O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NCC
InChI:   InChI=1/C8H9N3O4/c1-2-9-7-4-3-6(10(12)13)5-8(7)11(14)15/h3-5,9H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.177 g/mol  logS: -3.08901  SlogP: 1.9348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022297  Sterimol/B1: 2.42453  Sterimol/B2: 2.4815  Sterimol/B3: 3.70719
  Sterimol/B4: 5.46905  Sterimol/L: 12.7131 
 
 Surface and Volume Properties
  Accessible surface: 386.899  Positive charged surface: 170.441  Negative charged surface: 216.458  Volume: 176.625
  Hydrophobic surface: 197.224  Hydrophilic surface: 189.675
 
 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.