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NCID-ZINC01725264

 MMsINC code: MMs02349106
Type: Neutral
Formula: C8H7N5O
SMILES:   O=C(Nc1n(nc(C#N)c1C#N)C)C
InChI:   InChI=1/C8H7N5O/c1-5(14)11-8-6(3-9)7(4-10)12-13(8)2/h1-2H3,(H,11,14)

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Potential Energy
Epot(MMFF94)=62.3845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.178 g/mol  logS: -1.09042  SlogP: 0.481068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385478  Sterimol/B1: 2.39767  Sterimol/B2: 2.60759  Sterimol/B3: 4.49806
  Sterimol/B4: 5.32566  Sterimol/L: 12.5483 
 
 Surface and Volume Properties
  Accessible surface: 384.849  Positive charged surface: 217.367  Negative charged surface: 167.482  Volume: 172.375
  Hydrophobic surface: 166.93  Hydrophilic surface: 217.919
 
 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.