MMsINC Database Search


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MMsINC code: MMs02698655

Type: Neutral
Formula: C₂₁H₁₆N₄O

SMILES:

O=C(Nc1c2ncccc2ccc1)c1cnc(nc1C)-c1ccccc1

InChI:

InChI=1/C21H16N4O/c1-14-17(13-23-20(24-14)16-7-3-2-4-8-16)21(26)25-18-11-5-9-15-10-6-12-22-19(15)18/h2-13H,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.021 kcal/mol

Physical Properties
Molecular Weight: 340.386 g/mol	logS: -5.84532	SlogP: 4.25252	Reactive groups: 0

Topological Properties
Globularity: 0.011153	Sterimol/B1: 2.03711	Sterimol/B2: 2.12647	Sterimol/B3: 3.25705
Sterimol/B4: 8.29468	Sterimol/L: 18.7505

Surface and Volume Properties
Accessible surface: 599.614	Positive charged surface: 370.475	Negative charged surface: 218.639	Volume: 328.625
Hydrophobic surface: 542.919	Hydrophilic surface: 56.695

Pharmacophoric Properties
Hydrogen bond donors: 1	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.