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MAYBRIDGE-ZINC00117005

 MMsINC code: MMs02134465
Type: Neutral
Formula: C10H8N8
SMILES:   n1cnc2n(ncc2c1-n1ncc(C#N)c1N)C
InChI:   InChI=1/C10H8N8/c1-17-9-7(4-15-17)10(14-5-13-9)18-8(12)6(2-11)3-16-18/h3-5H,12H2,1H3

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Potential Energy
Epot(MMFF94)=75.0136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.23 g/mol  logS: -2.07721  SlogP: 0.362084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00600081  Sterimol/B1: 2.09783  Sterimol/B2: 2.51302  Sterimol/B3: 4.02684
  Sterimol/B4: 5.21349  Sterimol/L: 14.7556 
 
 Surface and Volume Properties
  Accessible surface: 432.143  Positive charged surface: 317.052  Negative charged surface: 109.531  Volume: 211.5
  Hydrophobic surface: 228.672  Hydrophilic surface: 203.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.