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PUBCHEM-ZINC01861479

 MMsINC code: MMs02828494
Type: Neutral
Formula: C10H10N4O
SMILES:   OCC#CCn1c2ncnc(N)c2cc1
InChI:   InChI=1/C10H10N4O/c11-9-8-3-5-14(4-1-2-6-15)10(8)13-7-12-9/h3,5,7,15H,4,6H2,(H2,11,12,13)

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Potential Energy
Epot(MMFF94)=17.9763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.217 g/mol  logS: -2.46655  SlogP: 0.275608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123539  Sterimol/B1: 2.78007  Sterimol/B2: 2.91858  Sterimol/B3: 4.28677
  Sterimol/B4: 6.40458  Sterimol/L: 13.6272 
 
 Surface and Volume Properties
  Accessible surface: 425.002  Positive charged surface: 293.275  Negative charged surface: 126.714  Volume: 193.875
  Hydrophobic surface: 168.612  Hydrophilic surface: 256.39
 
 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.