MMsINC Database Search


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MMsINC code: MMs03456935

Type: Neutral
Formula: C₁₈H₁₃N₃O

SMILES:

O=C(n1nnc2c1cccc2)Cc1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0878 kcal/mol

Physical Properties
Molecular Weight: 287.322 g/mol	logS: -5.14523	SlogP: 3.46737	Reactive groups: 0

Topological Properties
Globularity: 0.0788946	Sterimol/B1: 3.22824	Sterimol/B2: 3.71236	Sterimol/B3: 4.09542
Sterimol/B4: 5.00753	Sterimol/L: 16.6829

Surface and Volume Properties
Accessible surface: 523.793	Positive charged surface: 256.336	Negative charged surface: 256.386	Volume: 276.5
Hydrophobic surface: 444.895	Hydrophilic surface: 78.898

Pharmacophoric Properties
Hydrogen bond donors: 0	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.