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MAYBRIDGE-ZINC00158478

 MMsINC code: MMs02143581
Type: Neutral
Formula: C9H11ClN2O
SMILES:   Clc1cccnc1N1CCOCC1
InChI:   InChI=1/C9H11ClN2O/c10-8-2-1-3-11-9(8)12-4-6-13-7-5-12/h1-3H,4-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.653 g/mol  logS: -1.39118  SlogP: 1.5716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198554  Sterimol/B1: 3.27405  Sterimol/B2: 3.31639  Sterimol/B3: 3.60742
  Sterimol/B4: 4.76232  Sterimol/L: 11.0822 
 
 Surface and Volume Properties
  Accessible surface: 380.514  Positive charged surface: 269.176  Negative charged surface: 111.338  Volume: 181.75
  Hydrophobic surface: 352.147  Hydrophilic surface: 28.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.