MMsINC Database Search


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MMsINC code: MMs00360929

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

Oc1ccccc1-c1nc(cc(n1)N(\N=C\c1ccccc1O)C)C

InChI:

InChI=1/C19H18N4O2/c1-13-11-18(22-19(21-13)15-8-4-6-10-17(15)25)23(2)20-12-14-7-3-5-9-16(14)24/h3-12,24-25H,1-2H3/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.483 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -4.57176	SlogP: 3.33352	Reactive groups: 0

Topological Properties
Globularity: 0.00552588	Sterimol/B1: 1.969	Sterimol/B2: 2.13579	Sterimol/B3: 2.54082
Sterimol/B4: 8.39409	Sterimol/L: 18.5329

Surface and Volume Properties
Accessible surface: 597.9	Positive charged surface: 383.118	Negative charged surface: 209.19	Volume: 324.375
Hydrophobic surface: 491.938	Hydrophilic surface: 105.962

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.