MMsINC Database Search


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MMsINC code: MMs01102791

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

o1c2c(cc1C(=O)N\N=C/c1cc(n(c1C)-c1cccnc1)C)cccc2

InChI:

InChI=1/C21H18N4O2/c1-14-10-17(15(2)25(14)18-7-5-9-22-13-18)12-23-24-21(26)20-11-16-6-3-4-8-19(16)27-20/h3-13H,1-2H3,(H,24,26)/b23-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.084 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -4.66613	SlogP: 3.99924	Reactive groups: 0

Topological Properties
Globularity: 0.0317329	Sterimol/B1: 2.29142	Sterimol/B2: 3.51912	Sterimol/B3: 4.35051
Sterimol/B4: 7.24799	Sterimol/L: 17.7431

Surface and Volume Properties
Accessible surface: 616.816	Positive charged surface: 369.665	Negative charged surface: 241.134	Volume: 344.5
Hydrophobic surface: 504.954	Hydrophilic surface: 111.862

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.