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ASINEX-ZINC03877885

 MMsINC code: MMs00291180
Type: Neutral
Formula: C12H16ClN3O2
SMILES:   Clc1cc([N+](=O)[O-])c(N2CC(NC(C2)C)C)cc1
InChI:   InChI=1/C12H16ClN3O2/c1-8-6-15(7-9(2)14-8)11-4-3-10(13)5-12(11)16(17)18/h3-5,8-9,14H,6-7H2,1-2H3/t8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.732 g/mol  logS: -3.40701  SlogP: 2.4348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222961  Sterimol/B1: 2.37895  Sterimol/B2: 3.29057  Sterimol/B3: 4.37268
  Sterimol/B4: 6.14256  Sterimol/L: 13.3787 
 
 Surface and Volume Properties
  Accessible surface: 460.859  Positive charged surface: 249.658  Negative charged surface: 211.201  Volume: 244.125
  Hydrophobic surface: 334.906  Hydrophilic surface: 125.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00291181
ASINEX-ZINC03877885