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IBS-ZINC05204218

 MMsINC code: MMs01929266
Type: Neutral
Formula: C17H21N6+
SMILES:   [NH+]1(Cc2c(c3c([nH]nc3N)nc2Nc2ccccc2)CC1)CC
InChI:   InChI=1/C17H20N6/c1-2-23-9-8-12-13(10-23)16(19-11-6-4-3-5-7-11)20-17-14(12)15(18)21-22-17/h3-7H,2,8-10H2,1H3,(H4,18,19,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.397 g/mol  logS: -3.96838  SlogP: 1.51097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839276  Sterimol/B1: 2.56911  Sterimol/B2: 2.62143  Sterimol/B3: 4.10191
  Sterimol/B4: 10.5614  Sterimol/L: 13.6577 
 
 Surface and Volume Properties
  Accessible surface: 559.071  Positive charged surface: 390.24  Negative charged surface: 163.993  Volume: 307.875
  Hydrophobic surface: 366.683  Hydrophilic surface: 192.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01929267
IBS-ZINC05204218