MMsINC Database Search


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MMsINC code: MMs01457699

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O1c2cc(NC(=O)c3ccc(-n4nc(cc4C)C)cc3)ccc2OC1

InChI:

InChI=1/C19H17N3O3/c1-12-9-13(2)22(21-12)16-6-3-14(4-7-16)19(23)20-15-5-8-17-18(10-15)25-11-24-17/h3-10H,11H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.601 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -4.09066	SlogP: 3.47014	Reactive groups: 0

Topological Properties
Globularity: 0.0135885	Sterimol/B1: 2.4672	Sterimol/B2: 2.5877	Sterimol/B3: 3.07491
Sterimol/B4: 6.29398	Sterimol/L: 19.8156

Surface and Volume Properties
Accessible surface: 592.861	Positive charged surface: 355.571	Negative charged surface: 237.29	Volume: 315.875
Hydrophobic surface: 481.437	Hydrophilic surface: 111.424

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.