MMsINC Database Search


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MMsINC code: MMs02107977

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/OC(=O)NCC)c1ccccc1

InChI:

InChI=1/C17H15N3O3/c1-2-18-17(22)23-19-15-13-10-6-7-11-14(13)20(16(15)21)12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,18,22)/b19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.809 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -4.45035	SlogP: 2.8151	Reactive groups: 0

Topological Properties
Globularity: 0.0310894	Sterimol/B1: 3.3445	Sterimol/B2: 3.42875	Sterimol/B3: 4.15662
Sterimol/B4: 5.84313	Sterimol/L: 18.2917

Surface and Volume Properties
Accessible surface: 560.963	Positive charged surface: 329.828	Negative charged surface: 231.135	Volume: 290.75
Hydrophobic surface: 417.06	Hydrophilic surface: 143.903

Pharmacophoric Properties
Hydrogen bond donors: 1	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.