MMsINC Database Search


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MMsINC code: MMs01362326

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1nn(cc1\C=N\O)-c1ccccc1

InChI:

InChI=1/C17H15N3O2/c1-22-16-9-5-6-13(10-16)17-14(11-18-21)12-20(19-17)15-7-3-2-4-8-15/h2-12,21H,1H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2811 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -3.80568	SlogP: 3.356	Reactive groups: 0

Topological Properties
Globularity: 0.0274964	Sterimol/B1: 2.00649	Sterimol/B2: 2.39379	Sterimol/B3: 3.84278
Sterimol/B4: 8.61423	Sterimol/L: 15.7673

Surface and Volume Properties
Accessible surface: 535.219	Positive charged surface: 327.043	Negative charged surface: 208.176	Volume: 284.875
Hydrophobic surface: 417.612	Hydrophilic surface: 117.607

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.