MMsINC Database Search


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MMsINC code: MMs00516344

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

o1c2ncnc(N)c2c(c1-c1ccccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C19H15N3O2/c1-23-14-9-7-12(8-10-14)15-16-18(20)21-11-22-19(16)24-17(15)13-5-3-2-4-6-13/h2-11H,1H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7826 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -7.40165	SlogP: 4.1476	Reactive groups: 0

Topological Properties
Globularity: 0.110494	Sterimol/B1: 2.93163	Sterimol/B2: 4.18338	Sterimol/B3: 5.96233
Sterimol/B4: 7.25041	Sterimol/L: 13.6604

Surface and Volume Properties
Accessible surface: 544.393	Positive charged surface: 372.077	Negative charged surface: 167.35	Volume: 301.625
Hydrophobic surface: 388.158	Hydrophilic surface: 156.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.