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PUBCHEM-ZINC05580791

 MMsINC code: MMs03313314
Type: Ionized
Formula: C20H18N7+
SMILES:   [NH2+]=C(N)c1ccc(N=NNc2cc3nc4cc(N)ccc4cc3cc2)cc1
InChI:   InChI=1/C20H17N7/c21-15-5-1-13-9-14-4-8-17(11-19(14)24-18(13)10-15)26-27-25-16-6-2-12(3-7-16)20(22)23/h1-11H,21H2,(H3,22,23)(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.413 g/mol  logS: -5.55956  SlogP: 2.5454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189699  Sterimol/B1: 2.45349  Sterimol/B2: 3.33115  Sterimol/B3: 4.62367
  Sterimol/B4: 4.88868  Sterimol/L: 22.2624 
 
 Surface and Volume Properties
  Accessible surface: 645.711  Positive charged surface: 402.432  Negative charged surface: 233.629  Volume: 340
  Hydrophobic surface: 414.642  Hydrophilic surface: 231.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs03313313
PUBCHEM-ZINC05580791