MMsINC Database Search


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MMsINC code: MMs00454106

Type: Neutral
Formula: C₁₆H₁₂N₄O

SMILES:

O=C1Nc2c(-c3nn(Nc4ccccc4)cc13)cccc2

InChI:

InChI=1/C16H12N4O/c21-16-13-10-20(18-11-6-2-1-3-7-11)19-15(13)12-8-4-5-9-14(12)17-16/h1-10,18H,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6185 kcal/mol

Physical Properties
Molecular Weight: 276.299 g/mol	logS: -3.95575	SlogP: 2.991	Reactive groups: 0

Topological Properties
Globularity: 0.015386	Sterimol/B1: 2.67112	Sterimol/B2: 2.71553	Sterimol/B3: 3.48562
Sterimol/B4: 7.00062	Sterimol/L: 14.8096

Surface and Volume Properties
Accessible surface: 494.379	Positive charged surface: 268.563	Negative charged surface: 225.816	Volume: 258.625
Hydrophobic surface: 363.404	Hydrophilic surface: 130.975

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.