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ALFAAESAR-ZINC03953475

 MMsINC code: MMs00024451
Type: Neutral
Formula: C10H12N2O3
SMILES:   O1CCN(CC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H12N2O3/c13-12(14)10-3-1-9(2-4-10)11-5-7-15-8-6-11/h1-4H,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.217 g/mol  logS: -2.394  SlogP: 1.4314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468572  Sterimol/B1: 2.40315  Sterimol/B2: 2.41297  Sterimol/B3: 3.49017
  Sterimol/B4: 4.79486  Sterimol/L: 12.5163 
 
 Surface and Volume Properties
  Accessible surface: 394.623  Positive charged surface: 242.239  Negative charged surface: 152.384  Volume: 188.25
  Hydrophobic surface: 285.914  Hydrophilic surface: 108.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.