MMsINC Database Search


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MMsINC code: MMs00600658

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O(C)c1cc(ccc1O)C(=O)N\N=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H15N3O3/c1-23-16-8-11(6-7-15(16)21)17(22)20-19-10-12-9-18-14-5-3-2-4-13(12)14/h2-10,18,21H,1H3,(H,20,22)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7658 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.51648	SlogP: 2.646	Reactive groups: 0

Topological Properties
Globularity: 0.00292512	Sterimol/B1: 2.26506	Sterimol/B2: 2.36894	Sterimol/B3: 2.3801
Sterimol/B4: 7.38173	Sterimol/L: 17.212

Surface and Volume Properties
Accessible surface: 568.042	Positive charged surface: 351.009	Negative charged surface: 210.508	Volume: 291.25
Hydrophobic surface: 389.633	Hydrophilic surface: 178.409

Pharmacophoric Properties
Hydrogen bond donors: 3	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.