MMsINC Database Search


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MMsINC code: MMs00833358

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(C)c1cc(Nc2ncccc2C(=O)Nc2ccccc2)ccc1

InChI:

InChI=1/C19H17N3O2/c1-24-16-10-5-9-15(13-16)21-18-17(11-6-12-20-18)19(23)22-14-7-3-2-4-8-14/h2-13H,1H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.138 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.07869	SlogP: 4.0861	Reactive groups: 0

Topological Properties
Globularity: 0.0259306	Sterimol/B1: 2.28398	Sterimol/B2: 2.47139	Sterimol/B3: 3.72209
Sterimol/B4: 9.19972	Sterimol/L: 16.6617

Surface and Volume Properties
Accessible surface: 580.917	Positive charged surface: 376.317	Negative charged surface: 204.6	Volume: 308.125
Hydrophobic surface: 523.07	Hydrophilic surface: 57.847

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.