MMsINC Database Search


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MMsINC code: MMs02456516

Type: Neutral
Formula: C₈H₉ClN₂O

SMILES:

Clc1ccc(cc1)/C(=N\O)/CN

InChI:

InChI=1/C8H9ClN2O/c9-7-3-1-6(2-4-7)8(5-10)11-12/h1-4,12H,5,10H2/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8272 kcal/mol

Physical Properties
Molecular Weight: 184.626 g/mol	logS: -1.93066	SlogP: 1.477	Reactive groups: 0

Topological Properties
Globularity: 0.0184376	Sterimol/B1: 2.20978	Sterimol/B2: 2.48481	Sterimol/B3: 2.54655
Sterimol/B4: 4.973	Sterimol/L: 12.2894

Surface and Volume Properties
Accessible surface: 368.439	Positive charged surface: 206.299	Negative charged surface: 162.14	Volume: 167.5
Hydrophobic surface: 245.56	Hydrophilic surface: 122.879

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

MMs02456517
NCID-ZINC05372706