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PUBCHEM-ZINC02047576

 MMsINC code: MMs02865460
Type: Neutral
Formula: C21H17N3O
SMILES:   Oc1c(cccc1-c1[nH]c2c(c1)cc(cc2)C(N)=N)-c1ccccc1
InChI:   InChI=1/C21H17N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,24-25H,(H3,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.387 g/mol  logS: -6.58727  SlogP: 4.49157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373781  Sterimol/B1: 2.28182  Sterimol/B2: 3.15396  Sterimol/B3: 3.54735
  Sterimol/B4: 7.5236  Sterimol/L: 18.3749 
 
 Surface and Volume Properties
  Accessible surface: 588.364  Positive charged surface: 320.499  Negative charged surface: 257.652  Volume: 319.625
  Hydrophobic surface: 429.063  Hydrophilic surface: 159.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs02865461
PUBCHEM-ZINC02047576