MMsINC Database Search


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MMsINC code: MMs00479757

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(\C(=C(/Nc1nc(ccc1)C)\C)\C#N)c1ccccc1

InChI:

InChI=1/C17H15N3O/c1-12-7-6-10-16(19-12)20-13(2)15(11-18)17(21)14-8-4-3-5-9-14/h3-10H,1-2H3,(H,19,20)/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1633 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.61279	SlogP: 3.4824	Reactive groups: 1

Topological Properties
Globularity: 0.0926323	Sterimol/B1: 4.20118	Sterimol/B2: 4.22567	Sterimol/B3: 4.54926
Sterimol/B4: 4.55027	Sterimol/L: 15.9435

Surface and Volume Properties
Accessible surface: 525.108	Positive charged surface: 281.278	Negative charged surface: 243.83	Volume: 278.25
Hydrophobic surface: 399.413	Hydrophilic surface: 125.695

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.