MMsINC Database Search


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MMsINC code: MMs02199937

Type: Neutral
Formula: C₁₄H₁₃N₂O₃+

SMILES:

OC(=O)c1ccccc1NC(=O)C[n+]1ccccc1

InChI:

InChI=1/C14H12N2O3/c17-13(10-16-8-4-1-5-9-16)15-12-7-3-2-6-11(12)14(18)19/h1-9H,10H2,(H-,15,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2042 kcal/mol

Physical Properties
Molecular Weight: 257.269 g/mol	logS: -1.96219	SlogP: 1.5774	Reactive groups: 0

Topological Properties
Globularity: 0.0651739	Sterimol/B1: 3.29829	Sterimol/B2: 4.03982	Sterimol/B3: 4.44418
Sterimol/B4: 5.03485	Sterimol/L: 14.328

Surface and Volume Properties
Accessible surface: 479.978	Positive charged surface: 305.297	Negative charged surface: 174.681	Volume: 240.25
Hydrophobic surface: 334.236	Hydrophilic surface: 145.742

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs02199938
NANOSIN-ZINC01920169