MMsINC Database Search


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MMsINC code: MMs03398454

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

Oc1ccc2c(cccc2)c1C1NC(Cc2[nH]cnc12)C(O)=O

InChI:

InChI=1/C17H15N3O3/c21-13-6-5-9-3-1-2-4-10(9)14(13)16-15-11(18-8-19-15)7-12(20-16)17(22)23/h1-6,8,12,16,20-21H,7H2,(H,18,19)(H,22,23)/t12-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.853 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.49898	SlogP: 2.05227	Reactive groups: 0

Topological Properties
Globularity: 0.112098	Sterimol/B1: 2.90964	Sterimol/B2: 3.91174	Sterimol/B3: 5.37674
Sterimol/B4: 5.78475	Sterimol/L: 13.3993

Surface and Volume Properties
Accessible surface: 494.682	Positive charged surface: 320.809	Negative charged surface: 163.325	Volume: 274
Hydrophobic surface: 336.247	Hydrophilic surface: 158.435

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.