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CHEMDIV-ZINC00090124

 MMsINC code: MMs00831913
Type: Neutral
Formula: C18H11N5O2
SMILES:   OC(=O)c1ccc(-n2c3nc4c(nc3c(C#N)c2N)cccc4)cc1
InChI:   InChI=1/C18H11N5O2/c19-9-12-15-17(22-14-4-2-1-3-13(14)21-15)23(16(12)20)11-7-5-10(6-8-11)18(24)25/h1-8H,20H2,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.319 g/mol  logS: -4.72274  SlogP: 2.72578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479896  Sterimol/B1: 3.33644  Sterimol/B2: 3.4834  Sterimol/B3: 3.51675
  Sterimol/B4: 8.83536  Sterimol/L: 15.6459 
 
 Surface and Volume Properties
  Accessible surface: 554.14  Positive charged surface: 300.482  Negative charged surface: 253.658  Volume: 293.5
  Hydrophobic surface: 300.932  Hydrophilic surface: 253.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00831914
CHEMDIV-ZINC00090124