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PUBCHEM-ZINC05502549

 MMsINC code: MMs03289576
Type: Neutral
Formula: C17H19N5O
SMILES:   O=C(NCCN(C)C)c1c2nc([nH]c2ccc1)-c1cccnc1
InChI:   InChI=1/C17H19N5O/c1-22(2)10-9-19-17(23)13-6-3-7-14-15(13)21-16(20-14)12-5-4-8-18-11-12/h3-8,11H,9-10H2,1-2H3,(H,19,23)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.373 g/mol  logS: -3.27612  SlogP: 1.9163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145686  Sterimol/B1: 2.4216  Sterimol/B2: 3.80237  Sterimol/B3: 4.95797
  Sterimol/B4: 6.82015  Sterimol/L: 18.0482 
 
 Surface and Volume Properties
  Accessible surface: 584.027  Positive charged surface: 438.895  Negative charged surface: 145.132  Volume: 303.875
  Hydrophobic surface: 498.52  Hydrophilic surface: 85.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03289577
PUBCHEM-ZINC05502549