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NCID-ZINC01568838

 MMsINC code: MMs02229578
Type: Neutral
Formula: C13H17N3O3
SMILES:   O=C1N(c2nc(N(CCO)CCO)ccc2C=C1)C
InChI:   InChI=1/C13H17N3O3/c1-15-12(19)5-3-10-2-4-11(14-13(10)15)16(6-8-17)7-9-18/h2-5,17-18H,6-9H2,1H3

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Potential Energy
Epot(MMFF94)=57.8273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.297 g/mol  logS: -0.99591  SlogP: -0.1378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134048  Sterimol/B1: 2.5621  Sterimol/B2: 3.23231  Sterimol/B3: 4.70876
  Sterimol/B4: 6.90186  Sterimol/L: 12.5381 
 
 Surface and Volume Properties
  Accessible surface: 475.848  Positive charged surface: 361.118  Negative charged surface: 114.73  Volume: 249
  Hydrophobic surface: 322.607  Hydrophilic surface: 153.241
 
 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.