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IBS-ZINC02221459

 MMsINC code: MMs01807250
Type: Ionized
Formula: C16H19N4O4-
SMILES:   O=C1N(N=Nc2c1cccc2)C(C(=O)NCCCCCC(=O)[O-])C
InChI:   InChI=1/C16H20N4O4/c1-11(15(23)17-10-6-2-3-9-14(21)22)20-16(24)12-7-4-5-8-13(12)18-19-20/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,17,23)(H,21,22)/p-1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.352 g/mol  logS: -2.99802  SlogP: 0.9561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517739  Sterimol/B1: 2.20721  Sterimol/B2: 3.07416  Sterimol/B3: 4.54959
  Sterimol/B4: 6.4862  Sterimol/L: 20.3477 
 
 Surface and Volume Properties
  Accessible surface: 603.271  Positive charged surface: 352.957  Negative charged surface: 250.313  Volume: 308.375
  Hydrophobic surface: 416.716  Hydrophilic surface: 186.555
 
 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:


MMs01807249
IBS-ZINC02221459