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PUBCHEM-ZINC05140142

 MMsINC code: MMs03211951
Type: Ionized
Formula: C20H18N3O5-
SMILES:   O=C1N2C(=CC(C(O)(CC)C(=O)[O-])=C1CO)c1nc3c(cc1C2)c(N)ccc3
InChI:   InChI=1/C20H19N3O5/c1-2-20(28,19(26)27)13-7-16-17-10(8-23(16)18(25)12(13)9-24)6-11-14(21)4-3-5-15(11)22-17/h3-7,24,28H,2,8-9,21H2,1H3,(H,26,27)/p-1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.38 g/mol  logS: -3.63516  SlogP: -0.04  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634054  Sterimol/B1: 2.18466  Sterimol/B2: 3.60145  Sterimol/B3: 6.35977
  Sterimol/B4: 6.39654  Sterimol/L: 15.6003 
 
 Surface and Volume Properties
  Accessible surface: 592.792  Positive charged surface: 353.068  Negative charged surface: 233.502  Volume: 335.125
  Hydrophobic surface: 325.475  Hydrophilic surface: 267.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs03211950
PUBCHEM-ZINC05140142