MMsINC Database Search


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MMsINC code: MMs02107386

Type: Tautomer
Formula: C₁₈H₁₄N₄

SMILES:

n1ccn(c1)-c1ccc(cc1)-c1n(ncc1)-c1ccccc1

InChI:

InChI=1/C18H14N4/c1-2-4-17(5-3-1)22-18(10-11-20-22)15-6-8-16(9-7-15)21-13-12-19-14-21/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.808 kcal/mol

Physical Properties
Molecular Weight: 286.338 g/mol	logS: -4.25606	SlogP: 3.725	Reactive groups: 0

Topological Properties
Globularity: 0.0441535	Sterimol/B1: 2.5563	Sterimol/B2: 2.90296	Sterimol/B3: 3.15751
Sterimol/B4: 8.66086	Sterimol/L: 14.4824

Surface and Volume Properties
Accessible surface: 516.363	Positive charged surface: 306.808	Negative charged surface: 209.555	Volume: 284.625
Hydrophobic surface: 454.215	Hydrophilic surface: 62.148

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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Parent related molecule:

MMs02107385
KEYORGANICS-ZINC01402343