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IBS-ZINC00081470

 MMsINC code: MMs01729563
Type: Ionized
Formula: C18H10N5O2-
SMILES:   O=C([O-])c1cc(-n2c3nc4c(nc3c(C#N)c2N)cccc4)ccc1
InChI:   InChI=1/C18H11N5O2/c19-9-12-15-17(22-14-7-2-1-6-13(14)21-15)23(16(12)20)11-5-3-4-10(8-11)18(24)25/h1-8H,20H2,(H,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.311 g/mol  logS: -4.98319  SlogP: 1.39108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314307  Sterimol/B1: 2.94128  Sterimol/B2: 3.2718  Sterimol/B3: 4.07705
  Sterimol/B4: 7.9756  Sterimol/L: 15.9265 
 
 Surface and Volume Properties
  Accessible surface: 538.949  Positive charged surface: 260.039  Negative charged surface: 278.91  Volume: 295
  Hydrophobic surface: 295.452  Hydrophilic surface: 243.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01729562
IBS-ZINC00081470