MMsINC Database Search


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MMsINC code: MMs02244813

Type: Neutral
Formula: C₁₆H₁₄N₄O

SMILES:

ON=Nc1nc2ncccc2cc1-c1cccc(C)c1C

InChI:

InChI=1/C16H14N4O/c1-10-5-3-7-13(11(10)2)14-9-12-6-4-8-17-15(12)18-16(14)19-20-21/h3-9H,1-2H3,(H,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8385 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -5.89977	SlogP: 4.38654	Reactive groups: 0

Topological Properties
Globularity: 0.129746	Sterimol/B1: 2.60994	Sterimol/B2: 4.06338	Sterimol/B3: 5.10134
Sterimol/B4: 6.42569	Sterimol/L: 14.3227

Surface and Volume Properties
Accessible surface: 511.986	Positive charged surface: 286.659	Negative charged surface: 218.546	Volume: 263.875
Hydrophobic surface: 403.32	Hydrophilic surface: 108.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.