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PUBCHEM-ZINC03627815

 MMsINC code: MMs03026412
Type: Neutral
Formula: C17H21N3O3
SMILES:   O1CCN(CC1)CCN1N=C(C=C(C)C1=O)c1cc(O)ccc1
InChI:   InChI=1/C17H21N3O3/c1-13-11-16(14-3-2-4-15(21)12-14)18-20(17(13)22)6-5-19-7-9-23-10-8-19/h2-4,11-12,21H,5-10H2,1H3

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Potential Energy
Epot(MMFF94)=103.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.373 g/mol  logS: -2.46209  SlogP: 1.217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504463  Sterimol/B1: 2.03772  Sterimol/B2: 3.21211  Sterimol/B3: 3.45021
  Sterimol/B4: 10.0253  Sterimol/L: 16.0789 
 
 Surface and Volume Properties
  Accessible surface: 572.149  Positive charged surface: 407.321  Negative charged surface: 164.828  Volume: 306.75
  Hydrophobic surface: 467.729  Hydrophilic surface: 104.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03026413
PUBCHEM-ZINC03627815