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PUBCHEM-ZINC00386899

 MMsINC code: MMs02670477
Type: Neutral
Formula: C14H18ClN3
SMILES:   Clc1cc2nc(n(c2cc1)C)CN1CCCCC1
InChI:   InChI=1/C14H18ClN3/c1-17-13-6-5-11(15)9-12(13)16-14(17)10-18-7-3-2-4-8-18/h5-6,9H,2-4,7-8,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.772 g/mol  logS: -2.8903  SlogP: 3.8382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949789  Sterimol/B1: 2.06984  Sterimol/B2: 3.01154  Sterimol/B3: 4.11675
  Sterimol/B4: 7.09113  Sterimol/L: 14.5143 
 
 Surface and Volume Properties
  Accessible surface: 490.902  Positive charged surface: 329.681  Negative charged surface: 161.221  Volume: 258.375
  Hydrophobic surface: 467.585  Hydrophilic surface: 23.317
 
 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


MMs02670478
PUBCHEM-ZINC00386899