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CHEMBLOCK-ZINC04580962

 MMsINC code: MMs00559374
Type: Neutral
Formula: C12H16ClN3O3
SMILES:   Clc1cc(NCCN2CCOCC2)c([N+](=O)[O-])cc1
InChI:   InChI=1/C12H16ClN3O3/c13-10-1-2-12(16(17)18)11(9-10)14-3-4-15-5-7-19-8-6-15/h1-2,9,14H,3-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.731 g/mol  logS: -2.89523  SlogP: 1.9923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046015  Sterimol/B1: 2.90559  Sterimol/B2: 3.40993  Sterimol/B3: 4.45092
  Sterimol/B4: 6.01352  Sterimol/L: 14.549 
 
 Surface and Volume Properties
  Accessible surface: 503.656  Positive charged surface: 301.712  Negative charged surface: 201.944  Volume: 250
  Hydrophobic surface: 404.175  Hydrophilic surface: 99.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00559375
CHEMBLOCK-ZINC04580962