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IBS-ZINC05451400

 MMsINC code: MMs01948148
Type: Neutral
Formula: C19H18N4O5
SMILES:   O=C1Nc2c(N(C1)C(=O)NCC(=O)NC(C(O)=O)c1ccccc1)cccc2
InChI:   InChI=1/C19H18N4O5/c24-15(22-17(18(26)27)12-6-2-1-3-7-12)10-20-19(28)23-11-16(25)21-13-8-4-5-9-14(13)23/h1-9,17H,10-11H2,(H,20,28)(H,21,25)(H,22,24)(H,26,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.376 g/mol  logS: -3.60944  SlogP: 1.1923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480421  Sterimol/B1: 2.30328  Sterimol/B2: 3.51624  Sterimol/B3: 5.78362
  Sterimol/B4: 6.34493  Sterimol/L: 19.1456 
 
 Surface and Volume Properties
  Accessible surface: 638.896  Positive charged surface: 366.751  Negative charged surface: 272.145  Volume: 338.125
  Hydrophobic surface: 401.494  Hydrophilic surface: 237.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs01948149
IBS-ZINC05451400