MMsINC Database Search


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MMsINC code: MMs00336577

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

O(C)c1ccccc1\C=C(\C#N)/c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C18H15N3O/c1-12-7-8-15-16(9-12)21-18(20-15)14(11-19)10-13-5-3-4-6-17(13)22-2/h3-10H,1-2H3,(H,20,21)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0943 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -4.79494	SlogP: 3.9441	Reactive groups: 0

Topological Properties
Globularity: 0.0222879	Sterimol/B1: 2.52232	Sterimol/B2: 3.45626	Sterimol/B3: 3.75709
Sterimol/B4: 6.78977	Sterimol/L: 16.7523

Surface and Volume Properties
Accessible surface: 550.212	Positive charged surface: 342.079	Negative charged surface: 208.133	Volume: 283.875
Hydrophobic surface: 454.103	Hydrophilic surface: 96.109

Pharmacophoric Properties
Hydrogen bond donors: 2	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.