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PUBCHEM-ZINC05974170

 MMsINC code: MMs03469823
Type: Neutral
Formula: C21H18N6O
SMILES:   O(c1ccc(cc1)-c1[nH]c2cc(ccc2n1)C(N)=N)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C21H18N6O/c22-19(23)12-1-6-15(7-2-12)28-16-8-3-13(4-9-16)21-26-17-10-5-14(20(24)25)11-18(17)27-21/h1-11H,(H3,22,23)(H3,24,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.416 g/mol  logS: -7.17871  SlogP: 3.59034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268124  Sterimol/B1: 2.87298  Sterimol/B2: 3.53815  Sterimol/B3: 3.79917
  Sterimol/B4: 7.6113  Sterimol/L: 20.2978 
 
 Surface and Volume Properties
  Accessible surface: 640.755  Positive charged surface: 368.164  Negative charged surface: 272.591  Volume: 348.375
  Hydrophobic surface: 376.376  Hydrophilic surface: 264.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  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


MMs03469824
PUBCHEM-ZINC05974170