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PUBCHEM-ZINC03871628

 MMsINC code: MMs03080575
Type: Ionized
Formula: C17H16N8O+2
SMILES:   O=C(c1[nH]c2cc(ccc2n1)C(=[NH2+])N)c1[nH]c2cc(ccc2n1)C(=[NH2+
])N
InChI:   InChI=1/C17H14N8O/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/h1-6H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.37 g/mol  logS: -4.81771  SlogP: -2.401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124068  Sterimol/B1: 2.45314  Sterimol/B2: 2.50272  Sterimol/B3: 2.91764
  Sterimol/B4: 6.36929  Sterimol/L: 20.028 
 
 Surface and Volume Properties
  Accessible surface: 612.368  Positive charged surface: 418.163  Negative charged surface: 194.205  Volume: 315.875
  Hydrophobic surface: 249.536  Hydrophilic surface: 362.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 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:


MMs03080574
PUBCHEM-ZINC03871628