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ASINEX-ZINC03164525

 MMsINC code: MMs00287560
Type: Neutral
Formula: C9H10N2O3
SMILES:   OC(=O)CCNC(=O)c1ccncc1
InChI:   InChI=1/C9H10N2O3/c12-8(13)3-6-11-9(14)7-1-4-10-5-2-7/h1-2,4-5H,3,6H2,(H,11,14)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.19 g/mol  logS: -0.15063  SlogP: 0.2861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122529  Sterimol/B1: 2.37442  Sterimol/B2: 2.37659  Sterimol/B3: 2.6897
  Sterimol/B4: 5.25448  Sterimol/L: 14.1941 
 
 Surface and Volume Properties
  Accessible surface: 392.889  Positive charged surface: 263.784  Negative charged surface: 129.105  Volume: 178.25
  Hydrophobic surface: 236.502  Hydrophilic surface: 156.387
 
 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


MMs00287561
ASINEX-ZINC03164525