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PUBCHEM-ZINC04239486

 MMsINC code: MMs03106925
Type: Neutral
Formula: C16H17N5
SMILES:   [nH]1cncc1CCNc1ncncc1-c1ccccc1C
InChI:   InChI=1/C16H17N5/c1-12-4-2-3-5-14(12)15-9-18-11-21-16(15)19-7-6-13-8-17-10-20-13/h2-5,8-11H,6-7H2,1H3,(H,17,20)(H,18,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.347 g/mol  logS: -3.88227  SlogP: 2.82969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138247  Sterimol/B1: 2.34017  Sterimol/B2: 4.35848  Sterimol/B3: 5.88548
  Sterimol/B4: 6.78658  Sterimol/L: 14.3787 
 
 Surface and Volume Properties
  Accessible surface: 531.75  Positive charged surface: 391.957  Negative charged surface: 137.879  Volume: 279.5
  Hydrophobic surface: 416.052  Hydrophilic surface: 115.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03106926
PUBCHEM-ZINC04239486