MMsINC Database Search


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MMsINC code: MMs02320409

Type: Neutral
Formula: C₁₄H₁₃N₂O₃+

SMILES:

OC(=O)c1ccc(cc1)C[n+]1cc(ccc1)C(=O)N

InChI:

InChI=1/C14H12N2O3/c15-13(17)12-2-1-7-16(9-12)8-10-3-5-11(6-4-10)14(18)19/h1-7,9H,8H2,(H2-,15,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5528 kcal/mol

Physical Properties
Molecular Weight: 257.269 g/mol	logS: -1.98578	SlogP: 1.0859	Reactive groups: 0

Topological Properties
Globularity: 0.116997	Sterimol/B1: 2.41783	Sterimol/B2: 2.5429	Sterimol/B3: 5.01163
Sterimol/B4: 6.01445	Sterimol/L: 13.9537

Surface and Volume Properties
Accessible surface: 468.426	Positive charged surface: 286.894	Negative charged surface: 181.532	Volume: 242.5
Hydrophobic surface: 240.845	Hydrophilic surface: 227.581

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02320410
NCID-ZINC01687714