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IBS-ZINC04812945

 MMsINC code: MMs01896563
Type: Tautomer
Formula: C19H21N5O4
SMILES:   O(CC)c1ccc(N2C(=O)\C(=C\NCCCn3ccnc3)\C(=O)NC2=O)cc1
InChI:   InChI=1/C19H21N5O4/c1-2-28-15-6-4-14(5-7-15)24-18(26)16(17(25)22-19(24)27)12-20-8-3-10-23-11-9-21-13-23/h4-7,9,11-13,20H,2-3,8,10H2,1H3,(H,22,25,27)/b16-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.408 g/mol  logS: -3.16669  SlogP: 1.6948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440694  Sterimol/B1: 2.55271  Sterimol/B2: 3.31518  Sterimol/B3: 3.88188
  Sterimol/B4: 10.8818  Sterimol/L: 17.3889 
 
 Surface and Volume Properties
  Accessible surface: 679.981  Positive charged surface: 466.32  Negative charged surface: 213.661  Volume: 356
  Hydrophobic surface: 467.165  Hydrophilic surface: 212.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01896562
IBS-ZINC04812945