MMsINC Database Search


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MMsINC code: MMs02701760

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(Nc1ccc(cc1)C)\C(=C/c1cc([nH]c1C)C)\C#N

InChI:

InChI=1/C17H17N3O/c1-11-4-6-16(7-5-11)20-17(21)15(10-18)9-14-8-12(2)19-13(14)3/h4-9,19H,1-3H3,(H,20,21)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1213 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.79157	SlogP: 3.48564	Reactive groups: 0

Topological Properties
Globularity: 0.0124541	Sterimol/B1: 2.48846	Sterimol/B2: 3.20974	Sterimol/B3: 4.36102
Sterimol/B4: 4.82639	Sterimol/L: 17.6006

Surface and Volume Properties
Accessible surface: 556.32	Positive charged surface: 316.101	Negative charged surface: 240.219	Volume: 285
Hydrophobic surface: 428.03	Hydrophilic surface: 128.29

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.