MMsINC Database Search


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MMsINC code: MMs00310923

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O(C)c1cc(ccc1OC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H15N3O2/c1-22-16-8-7-12(10-17(16)23-2)9-13(11-19)18-20-14-5-3-4-6-15(14)21-18/h3-10H,1-2H3,(H,20,21)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.012 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -4.3714	SlogP: 3.64428	Reactive groups: 0

Topological Properties
Globularity: 0.0185355	Sterimol/B1: 2.46042	Sterimol/B2: 2.77818	Sterimol/B3: 3.61606
Sterimol/B4: 7.39152	Sterimol/L: 17.8547

Surface and Volume Properties
Accessible surface: 570.611	Positive charged surface: 370.781	Negative charged surface: 199.83	Volume: 293.5
Hydrophobic surface: 462.286	Hydrophilic surface: 108.325

Pharmacophoric Properties
Hydrogen bond donors: 2	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.