MMsINC Database Search


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MMsINC code: MMs00658047

Type: Neutral
Formula: C₂₁H₁₇N₃O₄

SMILES:

O=C(N(C)c1ccccc1)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1

InChI:

InChI=1/C21H17N3O4/c1-23(18-8-3-2-4-9-18)21(26)16-6-5-7-17(14-16)22-20(25)15-10-12-19(13-11-15)24(27)28/h2-14H,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.193 kcal/mol

Physical Properties
Molecular Weight: 375.384 g/mol	logS: -6.0091	SlogP: 4.1237	Reactive groups: 0

Topological Properties
Globularity: 0.0243251	Sterimol/B1: 2.29962	Sterimol/B2: 3.87819	Sterimol/B3: 4.33543
Sterimol/B4: 6.60554	Sterimol/L: 20.1399

Surface and Volume Properties
Accessible surface: 621.77	Positive charged surface: 309.043	Negative charged surface: 312.727	Volume: 342.875
Hydrophobic surface: 478.679	Hydrophilic surface: 143.091

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