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ALFAAESAR-ZINC04978152

 MMsINC code: MMs00025192
Type: Neutral
Formula: C9H8N2O3
SMILES:   O=C=Nc1cc(C)c(cc1[N+](=O)[O-])C
InChI:   InChI=1/C9H8N2O3/c1-6-3-8(10-5-12)9(11(13)14)4-7(6)2/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.174 g/mol  logS: -3.05326  SlogP: 2.17894  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0293321  Sterimol/B1: 2.10085  Sterimol/B2: 2.50789  Sterimol/B3: 3.43407
  Sterimol/B4: 6.74246  Sterimol/L: 10.0739 
 
 Surface and Volume Properties
  Accessible surface: 372.95  Positive charged surface: 176.088  Negative charged surface: 196.862  Volume: 171.875
  Hydrophobic surface: 208.793  Hydrophilic surface: 164.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.