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PUBCHEM-ZINC04681257

 MMsINC code: MMs03155209
Type: Neutral
Formula: C14H17ClN4
SMILES:   Clc1nc(N2CC(NC(C2)C)C)c2c(n1)cccc2
InChI:   InChI=1/C14H17ClN4/c1-9-7-19(8-10(2)16-9)13-11-5-3-4-6-12(11)17-14(15)18-13/h3-6,9-10,16H,7-8H2,1-2H3/t9-,10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.771 g/mol  logS: -4.27932  SlogP: 2.4698  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.2376  Sterimol/B1: 2.37276  Sterimol/B2: 4.3787  Sterimol/B3: 6.6776
  Sterimol/B4: 7.28362  Sterimol/L: 12.6064 
 
 Surface and Volume Properties
  Accessible surface: 506.509  Positive charged surface: 297.104  Negative charged surface: 206.085  Volume: 261.125
  Hydrophobic surface: 405.948  Hydrophilic surface: 100.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03155210
PUBCHEM-ZINC04681257