MMsINC Database Search


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MMsINC code: MMs02586386

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1cc2c(ncc(C(O)=O)c2Nc2cc(ccc2)C)cc1

InChI:

InChI=1/C17H13ClN2O2/c1-10-3-2-4-12(7-10)20-16-13-8-11(18)5-6-15(13)19-9-14(16)17(21)22/h2-9H,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7195 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -4.77135	SlogP: 4.63842	Reactive groups: 0

Topological Properties
Globularity: 0.131664	Sterimol/B1: 2.86658	Sterimol/B2: 5.0245	Sterimol/B3: 5.59857
Sterimol/B4: 7.2293	Sterimol/L: 13.5674

Surface and Volume Properties
Accessible surface: 519.2	Positive charged surface: 282.495	Negative charged surface: 234.464	Volume: 281.375
Hydrophobic surface: 405.043	Hydrophilic surface: 114.157

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02586387
OTAVA-ZINC05009089