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CHEMDIV-ZINC04992265

 MMsINC code: MMs00977284
Type: Neutral
Formula: C9H11N3O3
SMILES:   OC(=O)CCC(=O)Nc1cccnc1N
InChI:   InChI=1/C9H11N3O3/c10-9-6(2-1-5-11-9)12-7(13)3-4-8(14)15/h1-2,5H,3-4H2,(H2,10,11)(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=33.5004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.205 g/mol  logS: -0.12065  SlogP: 0.4671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180859  Sterimol/B1: 2.54905  Sterimol/B2: 2.60106  Sterimol/B3: 2.88961
  Sterimol/B4: 6.01935  Sterimol/L: 14.4335 
 
 Surface and Volume Properties
  Accessible surface: 410.417  Positive charged surface: 279.822  Negative charged surface: 130.595  Volume: 187.75
  Hydrophobic surface: 194.819  Hydrophilic surface: 215.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00977285
CHEMDIV-ZINC04992265