MMsINC Database Search


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MMsINC code: MMs00477763

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(\C(=C(/Nc1ncccc1)\C)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C17H15N3O/c1-12-6-8-14(9-7-12)17(21)15(11-18)13(2)20-16-5-3-4-10-19-16/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)=86.6114 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.77332	SlogP: 3.4824	Reactive groups: 1

Topological Properties
Globularity: 0.104993	Sterimol/B1: 2.52291	Sterimol/B2: 3.38243	Sterimol/B3: 5.27364
Sterimol/B4: 6.70727	Sterimol/L: 15.3229

Surface and Volume Properties
Accessible surface: 526.28	Positive charged surface: 294.893	Negative charged surface: 231.387	Volume: 275.125
Hydrophobic surface: 399.96	Hydrophilic surface: 126.32

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.