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NCID-ZINC01720090

 MMsINC code: MMs02345084
Type: Neutral
Formula: C20H14N4
SMILES:   [nH]1c2c(nc1-c1cc(ccc1)-c1[nH]c3c(n1)cccc3)cccc2
InChI:   InChI=1/C20H14N4/c1-2-9-16-15(8-1)21-19(22-16)13-6-5-7-14(12-13)20-23-17-10-3-4-11-18(17)24-20/h1-12H,(H,21,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.36 g/mol  logS: -7.5956  SlogP: 4.7732  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.39541e-07  Sterimol/B1: 2.09831  Sterimol/B2: 2.10167  Sterimol/B3: 3.61443
  Sterimol/B4: 7.08051  Sterimol/L: 18.5158 
 
 Surface and Volume Properties
  Accessible surface: 572.968  Positive charged surface: 309.519  Negative charged surface: 263.448  Volume: 302.375
  Hydrophobic surface: 503.186  Hydrophilic surface: 69.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0
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Ions/Tautomers related molecules


MMs02345085
NCID-ZINC01720090