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CHEMBRIDGE-ZINC02866855

 MMsINC code: MMs00729695
Type: Neutral
Formula: C17H21N3O4
SMILES:   O=C1N(CCCCCC(ONC(=N)c2ccccc2)=O)C(=O)CC1
InChI:   InChI=1/C17H21N3O4/c18-17(13-7-3-1-4-8-13)19-24-16(23)9-5-2-6-12-20-14(21)10-11-15(20)22/h1,3-4,7-8H,2,5-6,9-12H2,(H2,18,19)

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Potential Energy
Epot(MMFF94)=49.2354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.372 g/mol  logS: -3.10566  SlogP: 1.76917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189761  Sterimol/B1: 3.13201  Sterimol/B2: 3.99624  Sterimol/B3: 3.99688
  Sterimol/B4: 5.67161  Sterimol/L: 21.0615 
 
 Surface and Volume Properties
  Accessible surface: 631.239  Positive charged surface: 394.047  Negative charged surface: 237.191  Volume: 317.5
  Hydrophobic surface: 448.331  Hydrophilic surface: 182.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.