MMsINC Database Search


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MMsINC code: MMs02687194

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O(C(=O)c1cccnc1)c1ccc(cc1)\C=C\C(=O)C

InChI:

InChI=1/C16H13NO3/c1-12(18)4-5-13-6-8-15(9-7-13)20-16(19)14-3-2-10-17-11-14/h2-11H,1H3/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3322 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.05889	SlogP: 2.903	Reactive groups: 1

Topological Properties
Globularity: 0.0320029	Sterimol/B1: 2.75018	Sterimol/B2: 2.99474	Sterimol/B3: 3.73282
Sterimol/B4: 4.90019	Sterimol/L: 18.6908

Surface and Volume Properties
Accessible surface: 529.464	Positive charged surface: 310.207	Negative charged surface: 219.258	Volume: 256.375
Hydrophobic surface: 439.813	Hydrophilic surface: 89.651

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.