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CHEMDIV-ZINC02339153

 MMsINC code: MMs00874081
Type: Neutral
Formula: C18H21N7+2
SMILES:   [NH+]=1C[NH+](CNC=1Nc1nc(c2c(n1)cccc2)C)Cc1cccnc1
InChI:   InChI=1/C18H19N7/c1-13-15-6-2-3-7-16(15)23-18(22-13)24-17-20-11-25(12-21-17)10-14-5-4-8-19-9-14/h2-9H,10-12H2,1H3,(H2,20,21,22,23,24)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-120.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.415 g/mol  logS: -3.10634  SlogP: -0.94858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598607  Sterimol/B1: 3.43156  Sterimol/B2: 3.73244  Sterimol/B3: 4.37309
  Sterimol/B4: 7.05293  Sterimol/L: 15.4819 
 
 Surface and Volume Properties
  Accessible surface: 600.745  Positive charged surface: 434.582  Negative charged surface: 160.678  Volume: 328.5
  Hydrophobic surface: 460.788  Hydrophilic surface: 139.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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


MMs00874082
CHEMDIV-ZINC02339153