MMsINC Database Search


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MMsINC code: MMs00097209

Type: Neutral
Formula: C₁₇H₁₂ClN₃O₂

SMILES:

Clc1cc(ccc1)C(=O)N\N=C\c1nc2c(cc1)cccc2O

InChI:

InChI=1/C17H12ClN3O2/c18-13-5-1-4-12(9-13)17(23)21-19-10-14-8-7-11-3-2-6-15(22)16(11)20-14/h1-10,22H,(H,21,23)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.968 kcal/mol

Physical Properties
Molecular Weight: 325.755 g/mol	logS: -4.65195	SlogP: 3.3577	Reactive groups: 0

Topological Properties
Globularity: 0.000882827	Sterimol/B1: 2.12176	Sterimol/B2: 2.19086	Sterimol/B3: 3.73824
Sterimol/B4: 5.46784	Sterimol/L: 18.3344

Surface and Volume Properties
Accessible surface: 574.694	Positive charged surface: 281.947	Negative charged surface: 287.211	Volume: 291
Hydrophobic surface: 426.52	Hydrophilic surface: 148.174

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00097210
ASINEX-ZINC00241098