MMsINC Database Search


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MMsINC code: MMs02964048

Type: Neutral
Formula: C₂₃H₁₅N₃O₄

SMILES:

O(\N=C(\c1ccc([N+](=O)[O-])cc1)/c1ccncc1)C(=O)c1c2c(ccc1)ccc
c2

InChI:

InChI=1/C23H15N3O4/c27-23(21-7-3-5-16-4-1-2-6-20(16)21)30-25-22(18-12-14-24-15-13-18)17-8-10-19(11-9-17)26(28)29/h1-15H/b25-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.2 kcal/mol

Physical Properties
Molecular Weight: 397.39 g/mol	logS: -7.15889	SlogP: 4.7524	Reactive groups: 0

Topological Properties
Globularity: 0.0105666	Sterimol/B1: 2.76997	Sterimol/B2: 2.80084	Sterimol/B3: 3.46179
Sterimol/B4: 8.47847	Sterimol/L: 18.5572

Surface and Volume Properties
Accessible surface: 638.026	Positive charged surface: 316.584	Negative charged surface: 310.543	Volume: 358.625
Hydrophobic surface: 496.49	Hydrophilic surface: 141.536

Pharmacophoric Properties
Hydrogen bond donors: 0	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.