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PUBCHEM-ZINC06096696

 MMsINC code: MMs03542799
Type: Neutral
Formula: C15H19N3O4
SMILES:   O=C1NC(=O)N(C=C1Cc1ccccc1)COC(CN)CO
InChI:   InChI=1/C15H19N3O4/c16-7-13(9-19)22-10-18-8-12(14(20)17-15(18)21)6-11-4-2-1-3-5-11/h1-5,8,13,19H,6-7,9-10,16H2,(H,17,20,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=25.8358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.334 g/mol  logS: -1.48298  SlogP: -0.04153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120798  Sterimol/B1: 3.35488  Sterimol/B2: 3.87758  Sterimol/B3: 4.69482
  Sterimol/B4: 5.54789  Sterimol/L: 15.7322 
 
 Surface and Volume Properties
  Accessible surface: 535.355  Positive charged surface: 371.322  Negative charged surface: 164.033  Volume: 286.375
  Hydrophobic surface: 328.434  Hydrophilic surface: 206.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03542800
PUBCHEM-ZINC06096696