MMsINC Database Search


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MMsINC code: MMs02840937

Type: Neutral
Formula: C₉H₆Cl₂N₂O₂

SMILES:

Clc1cc2nc(oc2cc1)NC(=O)CCl

InChI:

InChI=1/C9H6Cl2N2O2/c10-4-8(14)13-9-12-6-3-5(11)1-2-7(6)15-9/h1-3H,4H2,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3056 kcal/mol

Physical Properties
Molecular Weight: 245.065 g/mol	logS: -4.31829	SlogP: 2.6585	Reactive groups: 1

Topological Properties
Globularity: 0.00712276	Sterimol/B1: 2.37339	Sterimol/B2: 2.37673	Sterimol/B3: 3.02446
Sterimol/B4: 4.81075	Sterimol/L: 14.8473

Surface and Volume Properties
Accessible surface: 421.013	Positive charged surface: 182.434	Negative charged surface: 238.579	Volume: 193.375
Hydrophobic surface: 248.363	Hydrophilic surface: 172.65

Pharmacophoric Properties
Hydrogen bond donors: 1	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.