MMsINC Database Search


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MMsINC code: MMs02651461

Type: Neutral
Formula: C₁₃H₉ClN₂O₃

SMILES:

Clc1ccc(nc1)NC(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C13H9ClN2O3/c14-8-5-6-11(15-7-8)16-12(17)9-3-1-2-4-10(9)13(18)19/h1-7H,(H,18,19)(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0988 kcal/mol

Physical Properties
Molecular Weight: 276.679 g/mol	logS: -3.11168	SlogP: 2.6855	Reactive groups: 0

Topological Properties
Globularity: 0.0462758	Sterimol/B1: 2.4838	Sterimol/B2: 2.63919	Sterimol/B3: 3.34214
Sterimol/B4: 7.12233	Sterimol/L: 15.2675

Surface and Volume Properties
Accessible surface: 471.336	Positive charged surface: 245.868	Negative charged surface: 225.468	Volume: 236.375
Hydrophobic surface: 343.489	Hydrophilic surface: 127.847

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02651462
PUBCHEM-ZINC00296808