MMsINC Database Search


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MMsINC code: MMs02174801

Type: Neutral
Formula: C₁₂H₉Cl₂N₃O₂

SMILES:

Clc1cncc(Cl)c1Oc1ccc(cc1)/C(=N\O)/N

InChI:

InChI=1/C12H9Cl2N3O2/c13-9-5-16-6-10(14)11(9)19-8-3-1-7(2-4-8)12(15)17-18/h1-6,18H,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3927 kcal/mol

Physical Properties
Molecular Weight: 298.129 g/mol	logS: -3.44537	SlogP: 3.2752	Reactive groups: 0

Topological Properties
Globularity: 0.0886375	Sterimol/B1: 3.03955	Sterimol/B2: 4.76091	Sterimol/B3: 4.76536
Sterimol/B4: 5.21927	Sterimol/L: 14.5155

Surface and Volume Properties
Accessible surface: 479.731	Positive charged surface: 242.348	Negative charged surface: 237.383	Volume: 245.375
Hydrophobic surface: 332.266	Hydrophilic surface: 147.465

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.