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IBS-ZINC04981755

 MMsINC code: MMs01910327
Type: Neutral
Formula: C16H17N3O3
SMILES:   O=C1N(CC=C)C(=O)NC(=O)C1C1NCCc2c1cccc2
InChI:   InChI=1/C16H17N3O3/c1-2-9-19-15(21)12(14(20)18-16(19)22)13-11-6-4-3-5-10(11)7-8-17-13/h2-6,12-13,17H,1,7-9H2,(H,18,20,22)/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.33 g/mol  logS: -2.39322  SlogP: 0.84947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346681  Sterimol/B1: 2.19166  Sterimol/B2: 4.34975  Sterimol/B3: 5.11696
  Sterimol/B4: 8.73053  Sterimol/L: 12.1497 
 
 Surface and Volume Properties
  Accessible surface: 488.764  Positive charged surface: 309.053  Negative charged surface: 179.71  Volume: 276
  Hydrophobic surface: 318.223  Hydrophilic surface: 170.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.