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PUBCHEM-ZINC06437011

 MMsINC code: MMs03727352
Type: Ionized
Formula: C19H21N6+
SMILES:   [NH+](CCNc1nc(nc2c1[nH]c1c2cccc1)-c1ncccc1)(C)C
InChI:   InChI=1/C19H20N6/c1-25(2)12-11-21-19-17-16(13-7-3-4-8-14(13)22-17)23-18(24-19)15-9-5-6-10-20-15/h3-10,22H,11-12H2,1-2H3,(H,21,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.419 g/mol  logS: -3.77066  SlogP: 1.7295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184542  Sterimol/B1: 2.34221  Sterimol/B2: 3.74581  Sterimol/B3: 4.18505
  Sterimol/B4: 10.3139  Sterimol/L: 16.7851 
 
 Surface and Volume Properties
  Accessible surface: 628.273  Positive charged surface: 452.676  Negative charged surface: 169.658  Volume: 335.625
  Hydrophobic surface: 482.019  Hydrophilic surface: 146.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03727351
PUBCHEM-ZINC06437011