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IBS-ZINC05209825

 MMsINC code: MMs01931330
Type: Neutral
Formula: C14H17N3O2
SMILES:   O(CC)c1ccccc1C(=O)NCCc1[nH]cnc1
InChI:   InChI=1/C14H17N3O2/c1-2-19-13-6-4-3-5-12(13)14(18)16-8-7-11-9-15-10-17-11/h3-6,9-10H,2,7-8H2,1H3,(H,15,17)(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.309 g/mol  logS: -2.49511  SlogP: 1.78087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353466  Sterimol/B1: 1.969  Sterimol/B2: 3.19536  Sterimol/B3: 3.71594
  Sterimol/B4: 8.77851  Sterimol/L: 15.2293 
 
 Surface and Volume Properties
  Accessible surface: 519.147  Positive charged surface: 385.032  Negative charged surface: 134.115  Volume: 256.5
  Hydrophobic surface: 410.39  Hydrophilic surface: 108.757
 
 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


MMs01931331
IBS-ZINC05209825