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ASINEX-ZINC04611493

 MMsINC code: MMs00356052
Type: Neutral
Formula: C9H10N2O4
SMILES:   OC(=O)C(NC(=O)c1ccncc1)CO
InChI:   InChI=1/C9H10N2O4/c12-5-7(9(14)15)11-8(13)6-1-3-10-4-2-6/h1-4,7,12H,5H2,(H,11,13)(H,14,15)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -0.06617  SlogP: -0.7431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101465  Sterimol/B1: 2.4101  Sterimol/B2: 2.49516  Sterimol/B3: 4.37962
  Sterimol/B4: 5.02631  Sterimol/L: 12.51 
 
 Surface and Volume Properties
  Accessible surface: 400.777  Positive charged surface: 270.892  Negative charged surface: 129.885  Volume: 184.375
  Hydrophobic surface: 215.832  Hydrophilic surface: 184.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00356053
ASINEX-ZINC04611493