MMsINC Database Search


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MMsINC code: MMs02371670

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

ONC(Nc1ccccc1)\C(=C/c1ccccc1)\C#N

InChI:

InChI=1/C16H15N3O/c17-12-14(11-13-7-3-1-4-8-13)16(19-20)18-15-9-5-2-6-10-15/h1-11,16,18-20H/b14-11-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8597 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.2175	SlogP: 3.01058	Reactive groups: 0

Topological Properties
Globularity: 0.2215	Sterimol/B1: 2.5343	Sterimol/B2: 3.39447	Sterimol/B3: 4.42396
Sterimol/B4: 8.44481	Sterimol/L: 12.3237

Surface and Volume Properties
Accessible surface: 499.957	Positive charged surface: 278.428	Negative charged surface: 221.528	Volume: 266.25
Hydrophobic surface: 365.797	Hydrophilic surface: 134.16

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.