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PUBCHEM-ZINC05502546

 MMsINC code: MMs03289573
Type: Neutral
Formula: C17H19N5O
SMILES:   O=C(NCCN(C)C)c1c2nc([nH]c2ccc1)-c1ncccc1
InChI:   InChI=1/C17H19N5O/c1-22(2)11-10-19-17(23)12-6-5-8-13-15(12)21-16(20-13)14-7-3-4-9-18-14/h3-9H,10-11H2,1-2H3,(H,19,23)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.373 g/mol  logS: -3.24492  SlogP: 1.9163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142127  Sterimol/B1: 2.42131  Sterimol/B2: 3.80239  Sterimol/B3: 4.7901
  Sterimol/B4: 6.92751  Sterimol/L: 18.4164 
 
 Surface and Volume Properties
  Accessible surface: 590.528  Positive charged surface: 433.594  Negative charged surface: 156.934  Volume: 303.625
  Hydrophobic surface: 500.268  Hydrophilic surface: 90.26
 
 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


MMs03289574
PUBCHEM-ZINC05502546