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COMGENEX-ZINC04752089

 MMsINC code: MMs01156944
Type: Neutral
Formula: C16H18ClN4+
SMILES:   ClC=1C=Cc2[nH+]c(-c3ncccc3)c(n2C=1)NC(C)(C)C
InChI:   InChI=1/C16H17ClN4/c1-16(2,3)20-15-14(12-6-4-5-9-18-12)19-13-8-7-11(17)10-21(13)15/h4-10,20H,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.801 g/mol  logS: -3.61735  SlogP: 3.7475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139021  Sterimol/B1: 2.08211  Sterimol/B2: 3.99991  Sterimol/B3: 5.50745
  Sterimol/B4: 6.64811  Sterimol/L: 14.4505 
 
 Surface and Volume Properties
  Accessible surface: 528.845  Positive charged surface: 327.808  Negative charged surface: 201.037  Volume: 293.875
  Hydrophobic surface: 413.542  Hydrophilic surface: 115.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs01156945
COMGENEX-ZINC04752089