MMsINC Database Search


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MMsINC code: MMs03240879

Type: Neutral
Formula: C₂₀H₁₆N₄

SMILES:

n1nn(c2c1cccc2)C1c2c(N(c3c1cccc3)C)cccc2

InChI:

InChI=1/C20H16N4/c1-23-17-11-5-2-8-14(17)20(15-9-3-6-12-18(15)23)24-19-13-7-4-10-16(19)21-22-24/h2-13,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.469 kcal/mol

Physical Properties
Molecular Weight: 312.376 g/mol	logS: -4.69224	SlogP: 4.2458	Reactive groups: 0

Topological Properties
Globularity: 0.0900304	Sterimol/B1: 3.28878	Sterimol/B2: 4.52634	Sterimol/B3: 5.98919
Sterimol/B4: 6.07903	Sterimol/L: 14.0908

Surface and Volume Properties
Accessible surface: 522.99	Positive charged surface: 289.498	Negative charged surface: 233.492	Volume: 306
Hydrophobic surface: 476.655	Hydrophilic surface: 46.335

Pharmacophoric Properties
Hydrogen bond donors: 0	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.