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MMsINC code: MMs01011354

Type: Neutral
Formula: C₁₉H₁₁Cl₂N₃O₂

SMILES:

Clc1cc(ccc1)-c1nc2n[nH]c(c2c(c1)C(O)=O)-c1ccc(Cl)cc1

InChI:

InChI=1/C19H11Cl2N3O2/c20-12-6-4-10(5-7-12)17-16-14(19(25)26)9-15(22-18(16)24-23-17)11-2-1-3-13(21)8-11/h1-9H,(H,25,26)(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.472 kcal/mol

Physical Properties
Molecular Weight: 384.222 g/mol	logS: -7.87486	SlogP: 5.2969	Reactive groups: 0

Topological Properties
Globularity: 0.0234369	Sterimol/B1: 2.9774	Sterimol/B2: 3.0856	Sterimol/B3: 3.89884
Sterimol/B4: 5.98616	Sterimol/L: 18.0258

Surface and Volume Properties
Accessible surface: 579.166	Positive charged surface: 239.101	Negative charged surface: 330.624	Volume: 323.375
Hydrophobic surface: 420.825	Hydrophilic surface: 158.341

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01011355
CHEMDIV-ZINC06748954