MMsINC Database Search


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MMsINC code: MMs02635594

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)Nc2cccnc2)cc1

InChI:

InChI=1/C19H17N3O2/c23-19(22-17-7-4-12-20-13-17)21-16-8-10-18(11-9-16)24-14-15-5-2-1-3-6-15/h1-13H,14H2,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7121 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -3.81219	SlogP: 4.571	Reactive groups: 0

Topological Properties
Globularity: 0.0269631	Sterimol/B1: 3.07035	Sterimol/B2: 3.45693	Sterimol/B3: 3.52748
Sterimol/B4: 5.19888	Sterimol/L: 20.2812

Surface and Volume Properties
Accessible surface: 604.26	Positive charged surface: 381.557	Negative charged surface: 222.703	Volume: 310.375
Hydrophobic surface: 519.442	Hydrophilic surface: 84.818

Pharmacophoric Properties
Hydrogen bond donors: 2	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.