MMsINC Database Search


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MMsINC code: MMs01902509

Type: Ionized
Formula: C₁₇H₁₀ClN₂O₂-

SMILES:

Clc1cc(nc2c1cccc2)\C=N\c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C17H11ClN2O2/c18-15-9-13(20-16-7-2-1-6-14(15)16)10-19-12-5-3-4-11(8-12)17(21)22/h1-10H,(H,21,22)/p-1/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4725 kcal/mol

Physical Properties
Molecular Weight: 309.732 g/mol	logS: -5.01522	SlogP: 3.0023	Reactive groups: 0

Topological Properties
Globularity: 0.0540478	Sterimol/B1: 3.46761	Sterimol/B2: 3.71487	Sterimol/B3: 3.77761
Sterimol/B4: 5.71471	Sterimol/L: 17.0825

Surface and Volume Properties
Accessible surface: 536.392	Positive charged surface: 233.638	Negative charged surface: 297.855	Volume: 277.25
Hydrophobic surface: 403.374	Hydrophilic surface: 133.018

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01902508
IBS-ZINC04862882