MMsINC Database Search


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MMsINC code: MMs02907900

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O(C)c1ccccc1\C=C\C=C(/C(=O)Nc1ncccc1)\C#N

InChI:

InChI=1/C18H15N3O2/c1-23-16-10-3-2-7-14(16)8-6-9-15(13-19)18(22)21-17-11-4-5-12-20-17/h2-12H,1H3,(H,20,21,22)/b8-6+,15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8579 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -4.17042	SlogP: 3.19208	Reactive groups: 0

Topological Properties
Globularity: 0.00680888	Sterimol/B1: 2.32215	Sterimol/B2: 2.94067	Sterimol/B3: 5.80491
Sterimol/B4: 5.85646	Sterimol/L: 17.1178

Surface and Volume Properties
Accessible surface: 578.503	Positive charged surface: 356.55	Negative charged surface: 221.953	Volume: 298.625
Hydrophobic surface: 459.541	Hydrophilic surface: 118.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.