MMsINC Database Search


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MMsINC code: MMs02229619

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₂

SMILES:

Clc1ccc(cc1)Cn1nc(c2c1cccc2)C(O)=O

InChI:

InChI=1/C15H11ClN2O2/c16-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)14(17-18)15(19)20/h1-8H,9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7011 kcal/mol

Physical Properties
Molecular Weight: 286.718 g/mol	logS: -4.18612	SlogP: 3.7026	Reactive groups: 0

Topological Properties
Globularity: 0.130748	Sterimol/B1: 3.17945	Sterimol/B2: 3.65315	Sterimol/B3: 4.52313
Sterimol/B4: 7.95409	Sterimol/L: 13.1093

Surface and Volume Properties
Accessible surface: 492.391	Positive charged surface: 230.567	Negative charged surface: 255.981	Volume: 254.125
Hydrophobic surface: 367.379	Hydrophilic surface: 125.012

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02229620
NCID-ZINC01568902