MMsINC Database Search


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MMsINC code: MMs02639987

Type: Neutral
Formula: C₂₀H₁₆N₄O₂

SMILES:

O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)n1ccnc1

InChI:

InChI=1/C20H16N4O2/c1-26-18-9-5-4-8-17(18)23-19-15-7-3-2-6-14(15)16(12-22-19)20(25)24-11-10-21-13-24/h2-13H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.342 kcal/mol

Physical Properties
Molecular Weight: 344.374 g/mol	logS: -4.64002	SlogP: 3.872	Reactive groups: 0

Topological Properties
Globularity: 0.0507617	Sterimol/B1: 3.88221	Sterimol/B2: 4.44265	Sterimol/B3: 4.58292
Sterimol/B4: 6.67156	Sterimol/L: 15.9465

Surface and Volume Properties
Accessible surface: 588.452	Positive charged surface: 389.099	Negative charged surface: 191.975	Volume: 324.375
Hydrophobic surface: 502.427	Hydrophilic surface: 86.025

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.