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PUBCHEM-ZINC06476426

 MMsINC code: MMs03756104
Type: Neutral
Formula: C17H18N4O
SMILES:   O=C(NCCNCc1c2c([nH]c1)cccc2)c1cccnc1
InChI:   InChI=1/C17H18N4O/c22-17(13-4-3-7-18-10-13)20-9-8-19-11-14-12-21-16-6-2-1-5-15(14)16/h1-7,10,12,19,21H,8-9,11H2,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.358 g/mol  logS: -2.09761  SlogP: 2.3489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394231  Sterimol/B1: 2.46861  Sterimol/B2: 2.5467  Sterimol/B3: 4.31894
  Sterimol/B4: 6.77501  Sterimol/L: 18.9413 
 
 Surface and Volume Properties
  Accessible surface: 577.177  Positive charged surface: 379.383  Negative charged surface: 192.799  Volume: 292.625
  Hydrophobic surface: 448.559  Hydrophilic surface: 128.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03756105
PUBCHEM-ZINC06476426