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IFLAB-ZINC04317526

 MMsINC code: MMs02040644
Type: Neutral
Formula: C11H15N8+
SMILES:   [nH+]1ccn(c1)CCCNc1ncnc2n(nnc12)C
InChI:   InChI=1/C11H14N8/c1-18-11-9(16-17-18)10(14-7-15-11)13-3-2-5-19-6-4-12-8-19/h4,6-8H,2-3,5H2,1H3,(H,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.297 g/mol  logS: -1.2957  SlogP: 0.5017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328269  Sterimol/B1: 3.07244  Sterimol/B2: 3.4538  Sterimol/B3: 3.58337
  Sterimol/B4: 5.69167  Sterimol/L: 16.7994 
 
 Surface and Volume Properties
  Accessible surface: 511.678  Positive charged surface: 434.872  Negative charged surface: 76.8057  Volume: 247.125
  Hydrophobic surface: 265.426  Hydrophilic surface: 246.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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


MMs02040645
IFLAB-ZINC04317526