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CHEMBLOCK-ZINC01080486

 MMsINC code: MMs00515257
Type: Neutral
Formula: C19H16N8+2
SMILES:   [nH+]1ccn(c1)-c1nc(nc(n1)-n1cc[nH+]c1)Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C19H14N8/c1-2-6-15-14(4-1)5-3-7-16(15)22-17-23-18(26-10-8-20-12-26)25-19(24-17)27-11-9-21-13-27/h1-13H,(H,22,23,24,25)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-26.7308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.393 g/mol  logS: -6.34902  SlogP: 1.978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202082  Sterimol/B1: 2.25028  Sterimol/B2: 3.76745  Sterimol/B3: 5.11864
  Sterimol/B4: 8.81427  Sterimol/L: 16.0761 
 
 Surface and Volume Properties
  Accessible surface: 615.966  Positive charged surface: 474.935  Negative charged surface: 129.689  Volume: 336.5
  Hydrophobic surface: 346.042  Hydrophilic surface: 269.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00515258
CHEMBLOCK-ZINC01080486