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IFLAB-ZINC04063173

 MMsINC code: MMs02011546
Type: Tautomer
Formula: C14H16N7+
SMILES:   [nH+]1c2ncnc(N\N=C/c3ccc(N(C)C)cc3)c2[nH]c1
InChI:   InChI=1/C14H15N7/c1-21(2)11-5-3-10(4-6-11)7-19-20-14-12-13(16-8-15-12)17-9-18-14/h3-9H,1-2H3,(H2,15,16,17,18,20)/p+1/b19-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.331 g/mol  logS: -3.30825  SlogP: 1.284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552535  Sterimol/B1: 2.49056  Sterimol/B2: 3.49178  Sterimol/B3: 4.54661
  Sterimol/B4: 6.97612  Sterimol/L: 15.4284 
 
 Surface and Volume Properties
  Accessible surface: 540.353  Positive charged surface: 439.294  Negative charged surface: 101.06  Volume: 274.75
  Hydrophobic surface: 322.115  Hydrophilic surface: 218.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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:


MMs02011545
IFLAB-ZINC04063173