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IBS-ZINC00494052

 MMsINC code: MMs01739082
Type: Tautomer
Formula: C15H16N4O3
SMILES:   O(C)c1cc(ccc1O)\C=N/NC(=O)c1nc(cc(n1)C)C
InChI:   InChI=1/C15H16N4O3/c1-9-6-10(2)18-14(17-9)15(21)19-16-8-11-4-5-12(20)13(7-11)22-3/h4-8,20H,1-3H3,(H,19,21)/b16-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.318 g/mol  logS: -2.58804  SlogP: 1.57154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369947  Sterimol/B1: 2.0493  Sterimol/B2: 2.33726  Sterimol/B3: 4.01912
  Sterimol/B4: 7.53398  Sterimol/L: 16.9515 
 
 Surface and Volume Properties
  Accessible surface: 552.063  Positive charged surface: 372.672  Negative charged surface: 179.391  Volume: 280.375
  Hydrophobic surface: 382.3  Hydrophilic surface: 169.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs01739081
IBS-ZINC00494052