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CHEMBRIDGE-ZINC00182153

 MMsINC code: MMs00593557
Type: Neutral
Formula: C14H19N8+
SMILES:   [nH+]1c2c([nH]c1Nc1nc(nc(n1)N(C)C)N(C)C)cccc2
InChI:   InChI=1/C14H18N8/c1-21(2)13-18-12(19-14(20-13)22(3)4)17-11-15-9-7-5-6-8-10(9)16-11/h5-8H,1-4H3,(H2,15,16,17,18,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-97.7741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.362 g/mol  logS: -4.72761  SlogP: 1.0426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107596  Sterimol/B1: 1.969  Sterimol/B2: 2.37893  Sterimol/B3: 2.37903
  Sterimol/B4: 8.62439  Sterimol/L: 16.4749 
 
 Surface and Volume Properties
  Accessible surface: 549.422  Positive charged surface: 458.729  Negative charged surface: 90.6931  Volume: 292
  Hydrophobic surface: 424.216  Hydrophilic surface: 125.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00593558
CHEMBRIDGE-ZINC00182153