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IBS-ZINC05450771

 MMsINC code: MMs01947511
Type: Neutral
Formula: C14H17N3O3
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)NCCc1[nH]cnc1
InChI:   InChI=1/C14H17N3O3/c1-19-12-5-10(6-13(7-12)20-2)14(18)16-4-3-11-8-15-9-17-11/h5-9H,3-4H2,1-2H3,(H,15,17)(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.308 g/mol  logS: -2.21828  SlogP: 1.39937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272716  Sterimol/B1: 2.41432  Sterimol/B2: 3.14135  Sterimol/B3: 3.76649
  Sterimol/B4: 6.99784  Sterimol/L: 17.3403 
 
 Surface and Volume Properties
  Accessible surface: 539.483  Positive charged surface: 428.246  Negative charged surface: 111.237  Volume: 263.125
  Hydrophobic surface: 426.302  Hydrophilic surface: 113.181
 
 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


MMs01947512
IBS-ZINC05450771