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NCID-ZINC01581178

 MMsINC code: MMs02238618
Type: Neutral
Formula: C12H11N3O3
SMILES:   OC(=O)C(NC(=O)c1nc2c(nc1)cccc2)C
InChI:   InChI=1/C12H11N3O3/c1-7(12(17)18)14-11(16)10-6-13-8-4-2-3-5-9(8)15-10/h2-7H,1H3,(H,14,16)(H,17,18)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.238 g/mol  logS: -1.30618  SlogP: 0.8327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369186  Sterimol/B1: 2.20167  Sterimol/B2: 3.80571  Sterimol/B3: 4.03689
  Sterimol/B4: 4.65279  Sterimol/L: 14.6297 
 
 Surface and Volume Properties
  Accessible surface: 453.368  Positive charged surface: 275.98  Negative charged surface: 177.387  Volume: 219.75
  Hydrophobic surface: 258.628  Hydrophilic surface: 194.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02238619
NCID-ZINC01581178