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PUBCHEM-ZINC06423879

 MMsINC code: MMs03723604
Type: Ionized
Formula: C17H22N8O+2
SMILES:   O=C(C1Nc2cc(ccc2N1)C([NH3+])N)c1[nH]c2c(n1)cc(cc2)C([NH3+])N
InChI:   InChI=1/C17H20N8O/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17/h1-6,14-16,22,24H,18-21H2,(H,23,25)/p+2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.418 g/mol  logS: -1.78338  SlogP: -0.8013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379771  Sterimol/B1: 2.90294  Sterimol/B2: 4.38684  Sterimol/B3: 4.77269
  Sterimol/B4: 5.13949  Sterimol/L: 18.6665 
 
 Surface and Volume Properties
  Accessible surface: 622.341  Positive charged surface: 456.961  Negative charged surface: 165.38  Volume: 332.125
  Hydrophobic surface: 270.856  Hydrophilic surface: 351.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03723603
PUBCHEM-ZINC06423879