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PUBCHEM-ZINC05158093

 MMsINC code: MMs03214415
Type: Neutral
Formula: C15H17N5O
SMILES:   O=C(NCC=C)c1cnc2n(ncc2c1N)CCC#CC
InChI:   InChI=1/C15H17N5O/c1-3-5-6-8-20-14-11(10-19-20)13(16)12(9-18-14)15(21)17-7-4-2/h4,9-10H,2,6-8H2,1H3,(H2,16,18)(H,17,21)

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Potential Energy
Epot(MMFF94)=55.7834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.335 g/mol  logS: -3.03474  SlogP: 1.60911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211535  Sterimol/B1: 2.67676  Sterimol/B2: 2.8212  Sterimol/B3: 2.87293
  Sterimol/B4: 8.19071  Sterimol/L: 18.0499 
 
 Surface and Volume Properties
  Accessible surface: 565.195  Positive charged surface: 388.65  Negative charged surface: 171.01  Volume: 282.125
  Hydrophobic surface: 363.658  Hydrophilic surface: 201.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.