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ASINEX-ZINC00828245

 MMsINC code: MMs00184294
Type: Neutral
Formula: C17H18N6O3
SMILES:   O=C1N(CC(=O)N)C(=O)N(c2nc3n(c12)CCCN3c1ccccc1)C
InChI:   InChI=1/C17H18N6O3/c1-20-14-13(15(25)23(17(20)26)10-12(18)24)22-9-5-8-21(16(22)19-14)11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H2,18,24)

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Potential Energy
Epot(MMFF94)=23.7761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.37 g/mol  logS: -3.67051  SlogP: 1.1886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310142  Sterimol/B1: 2.04965  Sterimol/B2: 3.06667  Sterimol/B3: 3.43118
  Sterimol/B4: 8.8405  Sterimol/L: 17.0328 
 
 Surface and Volume Properties
  Accessible surface: 569.964  Positive charged surface: 392.724  Negative charged surface: 177.24  Volume: 314.5
  Hydrophobic surface: 373.395  Hydrophilic surface: 196.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.