MMsINC Database Search


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MMsINC code: MMs00412397

Type: Neutral
Formula: C₂₃H₁₅N₃O₅

SMILES:

O(C(=O)c1ccccc1)c1ccc(cc1)\C=C(\C(=O)Nc1ccc([N+](=O)[O-])cc1
)/C#N

InChI:

InChI=1/C23H15N3O5/c24-15-18(22(27)25-19-8-10-20(11-9-19)26(29)30)14-16-6-12-21(13-7-16)31-23(28)17-4-2-1-3-5-17/h1-14H,(H,25,27)/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.478 kcal/mol

Physical Properties
Molecular Weight: 413.389 g/mol	logS: -7.15194	SlogP: 4.35968	Reactive groups: 0

Topological Properties
Globularity: 0.0246236	Sterimol/B1: 2.99743	Sterimol/B2: 3.8799	Sterimol/B3: 4.09136
Sterimol/B4: 4.4065	Sterimol/L: 24.3751

Surface and Volume Properties
Accessible surface: 687.527	Positive charged surface: 316.386	Negative charged surface: 371.14	Volume: 369.375
Hydrophobic surface: 483.086	Hydrophilic surface: 204.441

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.