MMsINC Database Search


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MMsINC code: MMs02146399

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O=C(NCCc1ccccc1)c1[nH]c2c(c1)cccc2[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2401 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -4.59343	SlogP: 3.04857	Reactive groups: 0

Topological Properties
Globularity: 0.0338049	Sterimol/B1: 3.61719	Sterimol/B2: 3.61812	Sterimol/B3: 4.3257
Sterimol/B4: 5.30575	Sterimol/L: 18.3703

Surface and Volume Properties
Accessible surface: 565.312	Positive charged surface: 275.148	Negative charged surface: 283.906	Volume: 287.125
Hydrophobic surface: 426.465	Hydrophilic surface: 138.847

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.