MMsINC Database Search


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MMsINC code: MMs00025140

Type: Neutral
Formula: C₈H₇ClN₂O

SMILES:

Clc1[nH]c2c(n1)cc(OC)cc2

InChI:

InChI=1/C8H7ClN2O/c1-12-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4521 kcal/mol

Physical Properties
Molecular Weight: 182.61 g/mol	logS: -3.19099	SlogP: 2.2249	Reactive groups: 0

Topological Properties
Globularity: 0.0119998	Sterimol/B1: 2.37427	Sterimol/B2: 2.37582	Sterimol/B3: 3.81173
Sterimol/B4: 4.06558	Sterimol/L: 13.0546

Surface and Volume Properties
Accessible surface: 358.268	Positive charged surface: 193.687	Negative charged surface: 164.581	Volume: 158
Hydrophobic surface: 282.292	Hydrophilic surface: 75.976

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: no related molecules available.