MMsINC Database Search


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MMsINC code: MMs00434350

Type: Neutral
Formula: C₂₀H₁₈N₄

SMILES:

[nH]1cc(c2c1cccc2)\C=N\Nc1nc2c(cccc2C)c(c1)C

InChI:

InChI=1/C20H18N4/c1-13-6-5-8-16-14(2)10-19(23-20(13)16)24-22-12-15-11-21-18-9-4-3-7-17(15)18/h3-12,21H,1-2H3,(H,23,24)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3627 kcal/mol

Physical Properties
Molecular Weight: 314.392 g/mol	logS: -4.831	SlogP: 4.77894	Reactive groups: 0

Topological Properties
Globularity: 0.00491803	Sterimol/B1: 2.5128	Sterimol/B2: 2.51668	Sterimol/B3: 2.67348
Sterimol/B4: 7.55882	Sterimol/L: 15.5271

Surface and Volume Properties
Accessible surface: 565.708	Positive charged surface: 330.418	Negative charged surface: 224.174	Volume: 317.625
Hydrophobic surface: 448.19	Hydrophilic surface: 117.518

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.