MMsINC Database Search


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MMsINC code: MMs02409078

Type: Neutral
Formula: C₁₆H₁₈N₄

SMILES:

N(Cc1ccccc1)C(=N)C(NCc1ccccc1)=N

InChI:

InChI=1/C16H18N4/c17-15(19-11-13-7-3-1-4-8-13)16(18)20-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,17,19)(H2,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9972 kcal/mol

Physical Properties
Molecular Weight: 266.348 g/mol	logS: -3.873	SlogP: 3.05334	Reactive groups: 0

Topological Properties
Globularity: 0.048693	Sterimol/B1: 3.14546	Sterimol/B2: 3.61765	Sterimol/B3: 3.6204
Sterimol/B4: 4.20666	Sterimol/L: 18.4342

Surface and Volume Properties
Accessible surface: 560.869	Positive charged surface: 329.502	Negative charged surface: 231.367	Volume: 276.5
Hydrophobic surface: 441.661	Hydrophilic surface: 119.208

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02409079
NCID-ZINC04806155