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NIH-ZINC03656673

 MMsINC code: MMs02525903
Type: Tautomer
Formula: C12H15N3O3
SMILES:   O1CCCC1CNC(=O)c1ccc(nc1)\C=N/O
InChI:   InChI=1/C12H15N3O3/c16-12(14-8-11-2-1-5-18-11)9-3-4-10(7-15-17)13-6-9/h3-4,6-7,11,17H,1-2,5,8H2,(H,14,16)/b15-7-/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.27 g/mol  logS: -0.94214  SlogP: 0.7985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289302  Sterimol/B1: 2.53832  Sterimol/B2: 2.89941  Sterimol/B3: 3.31172
  Sterimol/B4: 6.77096  Sterimol/L: 15.6112 
 
 Surface and Volume Properties
  Accessible surface: 479.237  Positive charged surface: 352.924  Negative charged surface: 126.313  Volume: 234.125
  Hydrophobic surface: 322.269  Hydrophilic surface: 156.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02525902
NIH-ZINC03656673