MMsINC Database Search


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MMsINC code: MMs02669370

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O=C(C)c1cc(NC(=O)c2cnn(c2C)-c2ccccc2)ccc1

InChI:

InChI=1/C19H17N3O2/c1-13-18(12-20-22(13)17-9-4-3-5-10-17)19(24)21-16-8-6-7-15(11-16)14(2)23/h3-12H,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2122 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.13444	SlogP: 3.63562	Reactive groups: 0

Topological Properties
Globularity: 0.0157094	Sterimol/B1: 2.1717	Sterimol/B2: 3.14045	Sterimol/B3: 3.41196
Sterimol/B4: 6.10235	Sterimol/L: 18.2107

Surface and Volume Properties
Accessible surface: 576.586	Positive charged surface: 322.056	Negative charged surface: 254.529	Volume: 311.5
Hydrophobic surface: 484.187	Hydrophilic surface: 92.399

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.