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CHEMBRIDGE-ZINC05023687

 MMsINC code: MMs00828332
Type: Neutral
Formula: C9H8N2O3
SMILES:   O(CC#C)c1cc([N+](=O)[O-])ccc1N
InChI:   InChI=1/C9H8N2O3/c1-2-5-14-9-6-7(11(12)13)3-4-8(9)10/h1,3-4,6H,5,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.174 g/mol  logS: -2.86502  SlogP: 1.18901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108205  Sterimol/B1: 2.37288  Sterimol/B2: 2.37723  Sterimol/B3: 4.6127
  Sterimol/B4: 5.34307  Sterimol/L: 12.9502 
 
 Surface and Volume Properties
  Accessible surface: 394.908  Positive charged surface: 174.057  Negative charged surface: 220.851  Volume: 173.125
  Hydrophobic surface: 223.768  Hydrophilic surface: 171.14
 
 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.