MMsINC Database Search


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MMsINC code: MMs02008351

Type: Neutral
Formula: C₁₈H₁₄N₄O₂

SMILES:

o1cccc1C(=O)Nc1cc(ccc1)-c1nc2n(C=CC=N2)c1C

InChI:

InChI=1/C18H14N4O2/c1-12-16(21-18-19-8-4-9-22(12)18)13-5-2-6-14(11-13)20-17(23)15-7-3-10-24-15/h2-11H,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6214 kcal/mol

Physical Properties
Molecular Weight: 318.336 g/mol	logS: -5.49323	SlogP: 3.89042	Reactive groups: 0

Topological Properties
Globularity: 0.0228939	Sterimol/B1: 2.23059	Sterimol/B2: 3.51365	Sterimol/B3: 4.03249
Sterimol/B4: 7.44053	Sterimol/L: 17.2206

Surface and Volume Properties
Accessible surface: 563.792	Positive charged surface: 314.395	Negative charged surface: 249.397	Volume: 296.25
Hydrophobic surface: 433.13	Hydrophilic surface: 130.662

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.