MMsINC Database Search


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MMsINC code: MMs03289442

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

Oc1ccc2c(cccc2)c1N=Nc1cc2[nH]c(nc2cc1)CC

InChI:

InChI=1/C19H16N4O/c1-2-18-20-15-9-8-13(11-16(15)21-18)22-23-19-14-6-4-3-5-12(14)7-10-17(19)24/h3-11,24H,2H2,1H3,(H,20,21)/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7602 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -5.40737	SlogP: 5.39947	Reactive groups: 0

Topological Properties
Globularity: 0.00854736	Sterimol/B1: 2.45081	Sterimol/B2: 3.56687	Sterimol/B3: 4.40394
Sterimol/B4: 5.65914	Sterimol/L: 18.8303

Surface and Volume Properties
Accessible surface: 577.623	Positive charged surface: 347.275	Negative charged surface: 219.563	Volume: 306.375
Hydrophobic surface: 476.834	Hydrophilic surface: 100.789

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.