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IFLAB-ZINC05250914

 MMsINC code: MMs02082581
Type: Neutral
Formula: C16H19N5O3
SMILES:   O=C(Nc1ccc(NC(=O)C)cc1)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C16H19N5O3/c1-12(22)19-13-3-5-14(6-4-13)20-16(24)15(23)18-7-2-9-21-10-8-17-11-21/h3-6,8,10-11H,2,7,9H2,1H3,(H,18,23)(H,19,22)(H,20,24)

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Potential Energy
Epot(MMFF94)=76.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.36 g/mol  logS: -2.46333  SlogP: 1.2529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220939  Sterimol/B1: 2.23266  Sterimol/B2: 3.43474  Sterimol/B3: 3.67233
  Sterimol/B4: 6.17992  Sterimol/L: 21.0341 
 
 Surface and Volume Properties
  Accessible surface: 615.179  Positive charged surface: 424.34  Negative charged surface: 190.839  Volume: 309.875
  Hydrophobic surface: 429.201  Hydrophilic surface: 185.978
 
 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: no related molecules available.