MMsINC Database Search


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MMsINC code: MMs03242071

Type: Neutral
Formula: C₂₀H₁₆N₄

SMILES:

n1nn(c2c1cccc2)C1N(C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H16N4/c1-3-9-15(10-4-1)19-20(23(19)16-11-5-2-6-12-16)24-18-14-8-7-13-17(18)21-22-24/h1-14,19-20H/t19-,20-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.902 kcal/mol

Physical Properties
Molecular Weight: 312.376 g/mol	logS: -4.56989	SlogP: 4.3824	Reactive groups: 1

Topological Properties
Globularity: 0.120108	Sterimol/B1: 3.84364	Sterimol/B2: 3.92716	Sterimol/B3: 5.74334
Sterimol/B4: 6.63003	Sterimol/L: 14.1962

Surface and Volume Properties
Accessible surface: 554.943	Positive charged surface: 302.514	Negative charged surface: 252.429	Volume: 307.5
Hydrophobic surface: 522.218	Hydrophilic surface: 32.725

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.