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CHEMBLOCK-ZINC01434639

 MMsINC code: MMs00524952
Type: Neutral
Formula: C21H18N8+2
SMILES:   [nH+]1ccn(c1)-c1nc(nc(n1)-n1cc[nH+]c1)N(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H16N8/c1-3-7-17(8-4-1)29(18-9-5-2-6-10-18)21-25-19(27-13-11-22-15-27)24-20(26-21)28-14-12-23-16-28/h1-16H/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.98826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.431 g/mol  logS: -6.42595  SlogP: 2.551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790356  Sterimol/B1: 3.0834  Sterimol/B2: 3.16752  Sterimol/B3: 4.19272
  Sterimol/B4: 10.4035  Sterimol/L: 12.8967 
 
 Surface and Volume Properties
  Accessible surface: 647.043  Positive charged surface: 501.473  Negative charged surface: 145.57  Volume: 372
  Hydrophobic surface: 399.895  Hydrophilic surface: 247.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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


MMs00524953
CHEMBLOCK-ZINC01434639