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PUBCHEM-ZINC03738841

 MMsINC code: MMs03065522
Type: Ionized
Formula: C19H17N4+
SMILES:   [NH2+]1CCc2c([nH]c3c2cccc3)C1c1nc2c(nc1)cccc2
InChI:   InChI=1/C19H16N4/c1-2-6-14-12(5-1)13-9-10-20-19(18(13)23-14)17-11-21-15-7-3-4-8-16(15)22-17/h1-8,11,19-20,23H,9-10H2/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.373 g/mol  logS: -2.9477  SlogP: 2.41547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626764  Sterimol/B1: 3.23852  Sterimol/B2: 3.5118  Sterimol/B3: 3.58607
  Sterimol/B4: 7.08443  Sterimol/L: 16.2964 
 
 Surface and Volume Properties
  Accessible surface: 552.328  Positive charged surface: 362.027  Negative charged surface: 184.985  Volume: 297.375
  Hydrophobic surface: 452.323  Hydrophilic surface: 100.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03065521
PUBCHEM-ZINC03738841