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ENAMINE-ZINC03282512

 MMsINC code: MMs01348751
Type: Neutral
Formula: C12H17N3O2
SMILES:   O=C(Nc1ccc(NC(=O)C)cc1)CNCC
InChI:   InChI=1/C12H17N3O2/c1-3-13-8-12(17)15-11-6-4-10(5-7-11)14-9(2)16/h4-7,13H,3,8H2,1-2H3,(H,14,16)(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.287 g/mol  logS: -1.89057  SlogP: 1.193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298906  Sterimol/B1: 2.34832  Sterimol/B2: 2.69435  Sterimol/B3: 3.52315
  Sterimol/B4: 5.20861  Sterimol/L: 17.8045 
 
 Surface and Volume Properties
  Accessible surface: 497.331  Positive charged surface: 343.114  Negative charged surface: 154.216  Volume: 236.25
  Hydrophobic surface: 358.23  Hydrophilic surface: 139.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01348752
ENAMINE-ZINC03282512