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ASINEX-ZINC00206825

 MMsINC code: MMs00092268
Type: Neutral
Formula: C8H8N2O3
SMILES:   OC(=O)CNC(=O)c1ccncc1
InChI:   InChI=1/C8H8N2O3/c11-7(12)5-10-8(13)6-1-3-9-4-2-6/h1-4H,5H2,(H,10,13)(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.163 g/mol  logS: -0.26871  SlogP: -0.104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00889157  Sterimol/B1: 2.37452  Sterimol/B2: 2.37559  Sterimol/B3: 2.75354
  Sterimol/B4: 5.26636  Sterimol/L: 12.8208 
 
 Surface and Volume Properties
  Accessible surface: 364.108  Positive charged surface: 239.071  Negative charged surface: 125.037  Volume: 161.5
  Hydrophobic surface: 197.549  Hydrophilic surface: 166.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00092269
ASINEX-ZINC00206825