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IBS-ZINC05484415

 MMsINC code: MMs01952720
Type: Ionized
Formula: C19H17N4O5-
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)/p-1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.368 g/mol  logS: -3.86989  SlogP: -0.1424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653718  Sterimol/B1: 2.27673  Sterimol/B2: 4.07261  Sterimol/B3: 5.96722
  Sterimol/B4: 7.04599  Sterimol/L: 18.4213 
 
 Surface and Volume Properties
  Accessible surface: 638.273  Positive charged surface: 348.464  Negative charged surface: 289.809  Volume: 343.875
  Hydrophobic surface: 401.301  Hydrophilic surface: 236.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs01952719
IBS-ZINC05484415