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PUBCHEM-ZINC03024510

 MMsINC code: MMs02981744
Type: Neutral
Formula: C13H19N3O
SMILES:   O=C(NCCN1CCCCC1)c1cccnc1
InChI:   InChI=1/C13H19N3O/c17-13(12-5-4-6-14-11-12)15-7-10-16-8-2-1-3-9-16/h4-6,11H,1-3,7-10H2,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.315 g/mol  logS: -0.92491  SlogP: 1.2973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311596  Sterimol/B1: 3.09564  Sterimol/B2: 3.12317  Sterimol/B3: 3.20695
  Sterimol/B4: 4.12636  Sterimol/L: 16.3416 
 
 Surface and Volume Properties
  Accessible surface: 485.872  Positive charged surface: 381.284  Negative charged surface: 104.588  Volume: 241.75
  Hydrophobic surface: 425.451  Hydrophilic surface: 60.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02981745
PUBCHEM-ZINC03024510