MMsINC Database Search


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MMsINC code: MMs01684849

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O=C(Nc1n2c(nc1-c1ccccc1)C(=CC=C2)C)c1ncccc1

InChI:

InChI=1/C20H16N4O/c1-14-8-7-13-24-18(14)22-17(15-9-3-2-4-10-15)19(24)23-20(25)16-11-5-6-12-21-16/h2-13H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.408 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -4.20388	SlogP: 4.085	Reactive groups: 0

Topological Properties
Globularity: 0.0555569	Sterimol/B1: 2.93356	Sterimol/B2: 3.95544	Sterimol/B3: 5.19416
Sterimol/B4: 7.8127	Sterimol/L: 15.7396

Surface and Volume Properties
Accessible surface: 582.779	Positive charged surface: 337.434	Negative charged surface: 245.344	Volume: 322.5
Hydrophobic surface: 534.551	Hydrophilic surface: 48.228

Pharmacophoric Properties
Hydrogen bond donors: 1	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.