MMsINC Database Search


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MMsINC code: MMs03350856

Type: Neutral
Formula: C₁₉H₁₃N₃O₃

SMILES:

Oc1ccc(cc1C(=O)C=1C=C(C#N)C(=O)N(C=1)c1ncccc1)C

InChI:

InChI=1/C19H13N3O3/c1-12-5-6-16(23)15(8-12)18(24)14-9-13(10-20)19(25)22(11-14)17-4-2-3-7-21-17/h2-9,11,23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.069 kcal/mol

Physical Properties
Molecular Weight: 331.331 g/mol	logS: -4.0691	SlogP: 2.659	Reactive groups: 1

Topological Properties
Globularity: 0.107716	Sterimol/B1: 2.52501	Sterimol/B2: 3.51122	Sterimol/B3: 5.6899
Sterimol/B4: 7.19614	Sterimol/L: 16.8321

Surface and Volume Properties
Accessible surface: 582.209	Positive charged surface: 320.08	Negative charged surface: 262.128	Volume: 306.625
Hydrophobic surface: 386.02	Hydrophilic surface: 196.189

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.