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PUBCHEM-ZINC04550444

 MMsINC code: MMs03132549
Type: Neutral
Formula: C12H14N4O2
SMILES:   O(CC#C)c1nc(nc(OCC#C)n1)NC(C)C
InChI:   InChI=1/C12H14N4O2/c1-5-7-17-11-14-10(13-9(3)4)15-12(16-11)18-8-6-2/h1-2,9H,7-8H2,3-4H3,(H,13,14,15,16)

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Potential Energy
Epot(MMFF94)=-42.5475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.27 g/mol  logS: -4.64436  SlogP: 0.715916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498091  Sterimol/B1: 2.49456  Sterimol/B2: 4.13363  Sterimol/B3: 5.09741
  Sterimol/B4: 8.64449  Sterimol/L: 14.3903 
 
 Surface and Volume Properties
  Accessible surface: 531.504  Positive charged surface: 287.747  Negative charged surface: 243.757  Volume: 246.875
  Hydrophobic surface: 331.619  Hydrophilic surface: 199.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.