MMsINC Database Search


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MMsINC code: MMs00501837

Type: Neutral
Formula: C₁₇H₁₃N₃O₃

SMILES:

O1c2c(OC1)cc1nc(N)c(cc1c2)C(=O)Nc1ccccc1

InChI:

InChI=1/C17H13N3O3/c18-16-12(17(21)19-11-4-2-1-3-5-11)6-10-7-14-15(23-9-22-14)8-13(10)20-16/h1-8H,9H2,(H2,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6366 kcal/mol

Physical Properties
Molecular Weight: 307.309 g/mol	logS: -3.93065	SlogP: 2.798	Reactive groups: 0

Topological Properties
Globularity: 0.00928203	Sterimol/B1: 2.58709	Sterimol/B2: 2.65234	Sterimol/B3: 3.46282
Sterimol/B4: 6.19008	Sterimol/L: 17.6981

Surface and Volume Properties
Accessible surface: 532.786	Positive charged surface: 327.726	Negative charged surface: 199.781	Volume: 275.625
Hydrophobic surface: 361.059	Hydrophilic surface: 171.727

Pharmacophoric Properties
Hydrogen bond donors: 2	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.