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ASINEX-ZINC04412830

 MMsINC code: MMs00334013
Type: Neutral
Formula: C16H17ClN4O4
SMILES:   Clc1cc(NC(=O)c2oc([N+](=O)[O-])cc2)ccc1N1CCN(CC1)C
InChI:   InChI=1/C16H17ClN4O4/c1-19-6-8-20(9-7-19)13-3-2-11(10-12(13)17)18-16(22)14-4-5-15(25-14)21(23)24/h2-5,10H,6-9H2,1H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=161.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.789 g/mol  logS: -4.91636  SlogP: 2.8453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315081  Sterimol/B1: 3.21913  Sterimol/B2: 3.88227  Sterimol/B3: 4.31381
  Sterimol/B4: 4.60509  Sterimol/L: 19.9362 
 
 Surface and Volume Properties
  Accessible surface: 600.504  Positive charged surface: 351.53  Negative charged surface: 248.974  Volume: 315.375
  Hydrophobic surface: 431.436  Hydrophilic surface: 169.068
 
 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


MMs00334014
ASINEX-ZINC04412830