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CHEMBLOCK-ZINC04632384

 MMsINC code: MMs00567460
Type: Neutral
Formula: C20H19ClN5+
SMILES:   Clc1ccc(Nc2n3c([nH+]c2-c2ccc(N(C)C)cc2)C=NC=C3)cc1
InChI:   InChI=1/C20H18ClN5/c1-25(2)17-9-3-14(4-10-17)19-20(23-16-7-5-15(21)6-8-16)26-12-11-22-13-18(26)24-19/h3-13,23H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.86 g/mol  logS: -4.96804  SlogP: 4.2929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507077  Sterimol/B1: 3.16726  Sterimol/B2: 4.02228  Sterimol/B3: 6.21939
  Sterimol/B4: 6.43006  Sterimol/L: 16.8417 
 
 Surface and Volume Properties
  Accessible surface: 628.288  Positive charged surface: 432.766  Negative charged surface: 195.522  Volume: 351.375
  Hydrophobic surface: 525.361  Hydrophilic surface: 102.927
 
 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


MMs00567461
CHEMBLOCK-ZINC04632384