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PUBCHEM-ZINC05974177

 MMsINC code: MMs03469832
Type: Ionized
Formula: C21H17N6O+
SMILES:   Oc1ccc(cc1)-c1[nH]c2cc(ccc2n1)-c1[nH]c2cc(ccc2n1)C(=[NH2+])N
InChI:   InChI=1/C21H16N6O/c22-19(23)12-3-7-15-17(9-12)27-21(25-15)13-4-8-16-18(10-13)26-20(24-16)11-1-5-14(28)6-2-11/h1-10,28H,(H3,22,23)(H,24,26)(H,25,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.408 g/mol  logS: -7.66214  SlogP: 1.9432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00514686  Sterimol/B1: 2.76145  Sterimol/B2: 2.79918  Sterimol/B3: 3.99667
  Sterimol/B4: 5.44031  Sterimol/L: 22.3101 
 
 Surface and Volume Properties
  Accessible surface: 646.83  Positive charged surface: 397.404  Negative charged surface: 249.425  Volume: 348
  Hydrophobic surface: 404.149  Hydrophilic surface: 242.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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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MMs03469831
PUBCHEM-ZINC05974177