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PUBCHEM-ZINC03871730

 MMsINC code: MMs03080662
Type: Ionized
Formula: C17H18N8O2+2
SMILES:   OC(O)(c1[nH]c2cc(ccc2n1)C(=[NH2+])N)c1[nH]c2cc(ccc2n1)C(=[NH
2+])N
InChI:   InChI=1/C17H16N8O2/c18-13(19)7-1-3-9-11(5-7)24-15(22-9)17(26,27)16-23-10-4-2-8(14(20)21)6-12(10)25-16/h1-6,26-27H,(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)=12.1422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.385 g/mol  logS: -4.13724  SlogP: -3.1348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676976  Sterimol/B1: 2.67063  Sterimol/B2: 5.10367  Sterimol/B3: 5.14778
  Sterimol/B4: 5.43539  Sterimol/L: 18.6008 
 
 Surface and Volume Properties
  Accessible surface: 619.283  Positive charged surface: 420.285  Negative charged surface: 198.998  Volume: 326.75
  Hydrophobic surface: 229.876  Hydrophilic surface: 389.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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:


MMs03080661
PUBCHEM-ZINC03871730