MMsINC Database Search


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MMsINC code: MMs01904672

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

O(C)c1ccc(cc1)/C(=C(/C#N)\c1[nH]c2c(n1)cccc2)/C

InChI:

InChI=1/C18H15N3O/c1-12(13-7-9-14(22-2)10-8-13)15(11-19)18-20-16-5-3-4-6-17(16)21-18/h3-10H,1-2H3,(H,20,21)/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5402 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -4.65142	SlogP: 4.02578	Reactive groups: 0

Topological Properties
Globularity: 0.0432177	Sterimol/B1: 2.27253	Sterimol/B2: 3.12104	Sterimol/B3: 3.55613
Sterimol/B4: 6.61357	Sterimol/L: 17.9822

Surface and Volume Properties
Accessible surface: 538.512	Positive charged surface: 334.49	Negative charged surface: 204.022	Volume: 285.5
Hydrophobic surface: 444.395	Hydrophilic surface: 94.117

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.