MMsINC Database Search


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MMsINC code: MMs03153790

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

O1c2cc(ccc2OC1)C=1N(c2nc(cn2C=1)-c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.608 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -5.0174	SlogP: 3.6842	Reactive groups: 0

Topological Properties
Globularity: 0.0219872	Sterimol/B1: 2.05352	Sterimol/B2: 2.44064	Sterimol/B3: 3.93112
Sterimol/B4: 6.01196	Sterimol/L: 19.1416

Surface and Volume Properties
Accessible surface: 558.354	Positive charged surface: 354.886	Negative charged surface: 203.468	Volume: 303.375
Hydrophobic surface: 462.96	Hydrophilic surface: 95.394

Pharmacophoric Properties
Hydrogen bond donors: 0	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.