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CHEMBRIDGE-ZINC04986174

 MMsINC code: MMs00819891
Type: Neutral
Formula: C12H19N3O3
SMILES:   Oc1ccc(cc1[N+](=O)[O-])CN(CCN(C)C)C
InChI:   InChI=1/C12H19N3O3/c1-13(2)6-7-14(3)9-10-4-5-12(16)11(8-10)15(17)18/h4-5,8,16H,6-7,9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.302 g/mol  logS: -1.5825  SlogP: 1.5602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625061  Sterimol/B1: 3.0057  Sterimol/B2: 3.06653  Sterimol/B3: 3.75779
  Sterimol/B4: 5.61569  Sterimol/L: 15.4805 
 
 Surface and Volume Properties
  Accessible surface: 490.699  Positive charged surface: 358.157  Negative charged surface: 132.542  Volume: 245
  Hydrophobic surface: 362.906  Hydrophilic surface: 127.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00819892
CHEMBRIDGE-ZINC04986174