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APOLLO-ZINC00032530

 MMsINC code: MMs00042105
Type: Neutral
Formula: C13H13N3O2
SMILES:   OC(=O)c1ccccc1Nc1nc(cc(n1)C)C
InChI:   InChI=1/C13H13N3O2/c1-8-7-9(2)15-13(14-8)16-11-6-4-3-5-10(11)12(17)18/h3-7H,1-2H3,(H,17,18)(H,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.266 g/mol  logS: -3.10598  SlogP: 2.53524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664357  Sterimol/B1: 2.13385  Sterimol/B2: 2.16801  Sterimol/B3: 4.03029
  Sterimol/B4: 7.26585  Sterimol/L: 12.8917 
 
 Surface and Volume Properties
  Accessible surface: 466.174  Positive charged surface: 293.22  Negative charged surface: 172.954  Volume: 229.375
  Hydrophobic surface: 345.144  Hydrophilic surface: 121.03
 
 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


MMs00042106
APOLLO-ZINC00032530