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ASINEX-ZINC04943937

 MMsINC code: MMs00408502
Type: Neutral
Formula: C11H12N2O3
SMILES:   OC(=O)c1nc2cc(ccc2n1CCO)C
InChI:   InChI=1/C11H12N2O3/c1-7-2-3-9-8(6-7)12-10(11(15)16)13(9)4-5-14/h2-3,6,14H,4-5H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.228 g/mol  logS: -1.77119  SlogP: 1.30162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483812  Sterimol/B1: 2.4974  Sterimol/B2: 3.05092  Sterimol/B3: 4.32886
  Sterimol/B4: 5.13989  Sterimol/L: 11.9208 
 
 Surface and Volume Properties
  Accessible surface: 427.112  Positive charged surface: 267.881  Negative charged surface: 159.231  Volume: 201.75
  Hydrophobic surface: 258.113  Hydrophilic surface: 168.999
 
 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


MMs00408503
ASINEX-ZINC04943937