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IBS-ZINC04350250

 MMsINC code: MMs01885464
Type: Neutral
Formula: C13H19N3O2
SMILES:   O=C(NCCCCCN)\C(=N\O)\c1ccccc1
InChI:   InChI=1/C13H19N3O2/c14-9-5-2-6-10-15-13(17)12(16-18)11-7-3-1-4-8-11/h1,3-4,7-8,18H,2,5-6,9-10,14H2,(H,15,17)/b16-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.314 g/mol  logS: -1.97425  SlogP: 1.1101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399998  Sterimol/B1: 2.64686  Sterimol/B2: 2.71716  Sterimol/B3: 4.04356
  Sterimol/B4: 7.54986  Sterimol/L: 17.3808 
 
 Surface and Volume Properties
  Accessible surface: 530.203  Positive charged surface: 362.228  Negative charged surface: 167.976  Volume: 252.625
  Hydrophobic surface: 350.209  Hydrophilic surface: 179.994
 
 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


MMs01885465
IBS-ZINC04350250