MMsINC Database Search


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MMsINC code: MMs01742833

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O1c2cc(ccc2OC1)CNc1ncnc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C19H16N4O2/c1-11-2-4-14-13(6-11)17-18(23-14)19(22-9-21-17)20-8-12-3-5-15-16(7-12)25-10-24-15/h2-7,9,23H,8,10H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0002 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -4.69776	SlogP: 4.02672	Reactive groups: 0

Topological Properties
Globularity: 0.0372616	Sterimol/B1: 3.29048	Sterimol/B2: 3.73766	Sterimol/B3: 4.26192
Sterimol/B4: 6.67999	Sterimol/L: 18.6306

Surface and Volume Properties
Accessible surface: 595.531	Positive charged surface: 391.708	Negative charged surface: 198.194	Volume: 310.125
Hydrophobic surface: 436.033	Hydrophilic surface: 159.498

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.