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PUBCHEM-ZINC05729558

 MMsINC code: MMs03361774
Type: Neutral
Formula: C17H19N5O
SMILES:   Oc1c2c([nH]c1\C=C(/C(=N)N1CCN(CC1)C)\C#N)cccc2
InChI:   InChI=1/C17H19N5O/c1-21-6-8-22(9-7-21)17(19)12(11-18)10-15-16(23)13-4-2-3-5-14(13)20-15/h2-5,10,19-20,23H,6-9H2,1H3/b12-10+,19-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.373 g/mol  logS: -2.64616  SlogP: 2.00515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996139  Sterimol/B1: 2.32114  Sterimol/B2: 2.74918  Sterimol/B3: 5.01595
  Sterimol/B4: 5.85302  Sterimol/L: 16.8653 
 
 Surface and Volume Properties
  Accessible surface: 562.989  Positive charged surface: 384.1  Negative charged surface: 173.761  Volume: 303.625
  Hydrophobic surface: 403.962  Hydrophilic surface: 159.027
 
 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


MMs03361775
PUBCHEM-ZINC05729558