MMsINC Database Search


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MMsINC code: MMs03289802

Type: Neutral
Formula: C₈H₉ClN₂O

SMILES:

Clc1cc(O)c(cc1)/C(=N/N)/C

InChI:

InChI=1/C8H9ClN2O/c1-5(11-10)7-3-2-6(9)4-8(7)12/h2-4,12H,10H2,1H3/b11-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8334 kcal/mol

Physical Properties
Molecular Weight: 184.626 g/mol	logS: -2.25018	SlogP: 1.7283	Reactive groups: 0

Topological Properties
Globularity: 0.260588	Sterimol/B1: 2.34255	Sterimol/B2: 2.89312	Sterimol/B3: 4.25319
Sterimol/B4: 4.92971	Sterimol/L: 11.2303

Surface and Volume Properties
Accessible surface: 368.161	Positive charged surface: 190.148	Negative charged surface: 178.013	Volume: 166.625
Hydrophobic surface: 251.419	Hydrophilic surface: 116.742

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.