MMsINC Database Search


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MMsINC code: MMs02985666

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O(\N=C\C(=C\c1n(cc(c1)C(=O)c1ccccc1)C)\C#N)C

InChI:

InChI=1/C17H15N3O2/c1-20-12-15(17(21)14-6-4-3-5-7-14)9-16(20)8-13(10-18)11-19-22-2/h3-9,11-12H,1-2H3/b13-8+,19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.502 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.07428	SlogP: 3.15448	Reactive groups: 0

Topological Properties
Globularity: 0.0222737	Sterimol/B1: 2.13144	Sterimol/B2: 2.698	Sterimol/B3: 2.71011
Sterimol/B4: 10.3513	Sterimol/L: 15.36

Surface and Volume Properties
Accessible surface: 546.724	Positive charged surface: 357.507	Negative charged surface: 189.218	Volume: 289.875
Hydrophobic surface: 416.929	Hydrophilic surface: 129.795

Pharmacophoric Properties
Hydrogen bond donors: 0	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.