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ENAMINE-ZINC04263689

 MMsINC code: MMs01537555
Type: Ionized
Formula: C12H17ClN3O2+
SMILES:   Clc1ncc(cc1)C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C12H16ClN3O2/c13-11-2-1-10(9-15-11)12(17)14-3-4-16-5-7-18-8-6-16/h1-2,9H,3-8H2,(H,14,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.74 g/mol  logS: -1.4834  SlogP: -0.6201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539897  Sterimol/B1: 2.71002  Sterimol/B2: 2.90411  Sterimol/B3: 4.02733
  Sterimol/B4: 4.80068  Sterimol/L: 16.5421 
 
 Surface and Volume Properties
  Accessible surface: 504.01  Positive charged surface: 346.573  Negative charged surface: 157.438  Volume: 254.75
  Hydrophobic surface: 398.239  Hydrophilic surface: 105.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01537554
ENAMINE-ZINC04263689