MMsINC Database Search


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MMsINC code: MMs01259354

Type: Neutral
Formula: C₁₈H₁₃N₃O

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H13N3O/c22-17(14-10-9-12-5-1-2-6-13(12)11-14)21-18-19-15-7-3-4-8-16(15)20-18/h1-11H,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3222 kcal/mol

Physical Properties
Molecular Weight: 287.322 g/mol	logS: -6.25419	SlogP: 3.9684	Reactive groups: 0

Topological Properties
Globularity: 8.38546e-08	Sterimol/B1: 2.09768	Sterimol/B2: 2.09822	Sterimol/B3: 4.16818
Sterimol/B4: 4.27784	Sterimol/L: 18.258

Surface and Volume Properties
Accessible surface: 527.461	Positive charged surface: 274.97	Negative charged surface: 241.42	Volume: 273.875
Hydrophobic surface: 433.339	Hydrophilic surface: 94.122

Pharmacophoric Properties
Hydrogen bond donors: 3	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.