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TOSLAB-ZINC04818510

 MMsINC code: MMs03949322
Type: Tautomer
Formula: C19H21N5O3
SMILES:   O=C\1N(c2cc(C)c(cc2)C)C(=O)NC(=O)/C/1=C(/NCCc1nc[nH]c1)\C
InChI:   InChI=1/C19H21N5O3/c1-11-4-5-15(8-12(11)2)24-18(26)16(17(25)23-19(24)27)13(3)21-7-6-14-9-20-10-22-14/h4-5,8-10,21H,6-7H2,1-3H3,(H,20,22)(H,23,25,27)/b16-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.409 g/mol  logS: -4.13527  SlogP: 1.71561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407235  Sterimol/B1: 3.00779  Sterimol/B2: 3.01752  Sterimol/B3: 4.54919
  Sterimol/B4: 6.18303  Sterimol/L: 19.9648 
 
 Surface and Volume Properties
  Accessible surface: 638.377  Positive charged surface: 419.178  Negative charged surface: 219.2  Volume: 341.875
  Hydrophobic surface: 443.984  Hydrophilic surface: 194.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:


MMs03949321
TOSLAB-ZINC04818510