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IBS-ZINC02285877

 MMsINC code: MMs01823874
Type: Ionized
Formula: C19H20N5O5-
SMILES:   OC1CN(c2n(c3c(n2)N(C)C(=O)N(CCC(=O)[O-])C3=O)C1)c1ccc(cc1)C
InChI:   InChI=1/C19H21N5O5/c1-11-3-5-12(6-4-11)23-9-13(25)10-24-15-16(20-18(23)24)21(2)19(29)22(17(15)28)8-7-14(26)27/h3-6,13,25H,7-10H2,1-2H3,(H,26,27)/p-1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.4884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.399 g/mol  logS: -3.59977  SlogP: 0.12252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039449  Sterimol/B1: 3.41103  Sterimol/B2: 3.57855  Sterimol/B3: 3.82374
  Sterimol/B4: 8.21523  Sterimol/L: 18.6373 
 
 Surface and Volume Properties
  Accessible surface: 641.424  Positive charged surface: 410.252  Negative charged surface: 231.172  Volume: 354.125
  Hydrophobic surface: 407.716  Hydrophilic surface: 233.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01823873
IBS-ZINC02285877