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RSCI-ZINC00151303

 MMsINC code: MMs03911424
Type: Neutral
Formula: C10H10N4O3
SMILES:   OC(=O)CCC(=O)NNc1ncccc1C#N
InChI:   InChI=1/C10H10N4O3/c11-6-7-2-1-5-12-10(7)14-13-8(15)3-4-9(16)17/h1-2,5H,3-4H2,(H,12,14)(H,13,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=39.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.215 g/mol  logS: -0.44799  SlogP: 0.261184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0081972  Sterimol/B1: 2.37397  Sterimol/B2: 2.37631  Sterimol/B3: 3.28717
  Sterimol/B4: 6.5097  Sterimol/L: 15.5185 
 
 Surface and Volume Properties
  Accessible surface: 455.017  Positive charged surface: 275.931  Negative charged surface: 179.087  Volume: 206.25
  Hydrophobic surface: 205.025  Hydrophilic surface: 249.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03911425
RSCI-ZINC00151303