MMsINC Database Search


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MMsINC code: MMs03198500

Type: Neutral
Formula: C₁₈H₁₃N₃O

SMILES:

Oc1nc(nc2c1cccc2)/C(=C\c1cc(ccc1)C)/C#N

InChI:

InChI=1/C18H13N3O/c1-12-5-4-6-13(9-12)10-14(11-19)17-20-16-8-3-2-7-15(16)18(22)21-17/h2-10H,1H3,(H,20,21,22)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0609 kcal/mol

Physical Properties
Molecular Weight: 287.322 g/mol	logS: -5.02371	SlogP: 3.708	Reactive groups: 0

Topological Properties
Globularity: 0.130396	Sterimol/B1: 2.84476	Sterimol/B2: 3.53025	Sterimol/B3: 4.54481
Sterimol/B4: 8.31886	Sterimol/L: 14.1872

Surface and Volume Properties
Accessible surface: 521.909	Positive charged surface: 280.38	Negative charged surface: 239.057	Volume: 279.375
Hydrophobic surface: 371.325	Hydrophilic surface: 150.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.