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IBS-ZINC06719822

 MMsINC code: MMs01966992
Type: Neutral
Formula: C18H22N7+
SMILES:   [NH+](CCn1c2N=Cn3nc(nc3-c2c(C)c1C)-c1cccnc1)(C)C
InChI:   InChI=1/C18H21N7/c1-12-13(2)24(9-8-23(3)4)17-15(12)18-21-16(22-25(18)11-20-17)14-6-5-7-19-10-14/h5-7,10-11H,8-9H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.423 g/mol  logS: -3.54314  SlogP: 1.35784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037929  Sterimol/B1: 2.29949  Sterimol/B2: 3.38067  Sterimol/B3: 3.67384
  Sterimol/B4: 7.86516  Sterimol/L: 18.3755 
 
 Surface and Volume Properties
  Accessible surface: 607.046  Positive charged surface: 469.988  Negative charged surface: 137.058  Volume: 337
  Hydrophobic surface: 467.822  Hydrophilic surface: 139.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01966993
IBS-ZINC06719822