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ENAMINE-ZINC04263689

 MMsINC code: MMs01537554
Type: Neutral
Formula: C12H16ClN3O2
SMILES:   Clc1ncc(cc1)C(=O)NCCN1CCOCC1
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.732 g/mol  logS: -1.50779  SlogP: 0.797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305602  Sterimol/B1: 2.5652  Sterimol/B2: 2.67673  Sterimol/B3: 3.53495
  Sterimol/B4: 4.58114  Sterimol/L: 16.881 
 
 Surface and Volume Properties
  Accessible surface: 495.271  Positive charged surface: 334.86  Negative charged surface: 160.411  Volume: 246.5
  Hydrophobic surface: 415.624  Hydrophilic surface: 79.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01537555
ENAMINE-ZINC04263689