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NCID-ZINC01718439

 MMsINC code: MMs02343795
Type: Neutral
Formula: C11H8ClN5O
SMILES:   Clc1ccc(-n2ncc3c2NC(=O)N=C3N)cc1
InChI:   InChI=1/C11H8ClN5O/c12-6-1-3-7(4-2-6)17-10-8(5-14-17)9(13)15-11(18)16-10/h1-5H,(H3,13,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.672 g/mol  logS: -3.33812  SlogP: 1.7765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230727  Sterimol/B1: 2.14084  Sterimol/B2: 2.84893  Sterimol/B3: 3.06392
  Sterimol/B4: 6.39999  Sterimol/L: 14.6133 
 
 Surface and Volume Properties
  Accessible surface: 438.78  Positive charged surface: 209.185  Negative charged surface: 229.595  Volume: 219
  Hydrophobic surface: 266.418  Hydrophilic surface: 172.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.