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ASINEX-ZINC00118564

 MMsINC code: MMs00077839
Type: Neutral
Formula: C11H11N3O2
SMILES:   OC(=O)C(Nc1ncnc2c1cccc2)C
InChI:   InChI=1/C11H11N3O2/c1-7(11(15)16)14-10-8-4-2-3-5-9(8)12-6-13-10/h2-7H,1H3,(H,15,16)(H,12,13,14)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.228 g/mol  logS: -2.56519  SlogP: 1.5148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603446  Sterimol/B1: 2.19389  Sterimol/B2: 3.84078  Sterimol/B3: 4.4856
  Sterimol/B4: 4.98427  Sterimol/L: 12.995 
 
 Surface and Volume Properties
  Accessible surface: 417.825  Positive charged surface: 258.537  Negative charged surface: 154.483  Volume: 201.25
  Hydrophobic surface: 234.768  Hydrophilic surface: 183.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00077840
ASINEX-ZINC00118564