MMsINC Database Search


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MMsINC code: MMs00687421

Type: Neutral
Formula: C₁₉H₁₁Cl₂N₃O₂

SMILES:

Clc1c(cccc1Cl)C(=O)Nc1ccc(cc1)-c1oc2cccnc2n1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.333 kcal/mol

Physical Properties
Molecular Weight: 384.222 g/mol	logS: -8.5906	SlogP: 5.4489	Reactive groups: 0

Topological Properties
Globularity: 0.00763105	Sterimol/B1: 2.097	Sterimol/B2: 3.08932	Sterimol/B3: 3.5547
Sterimol/B4: 5.86076	Sterimol/L: 20.0211

Surface and Volume Properties
Accessible surface: 601.781	Positive charged surface: 291.467	Negative charged surface: 310.313	Volume: 325
Hydrophobic surface: 510.748	Hydrophilic surface: 91.033

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

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Ions/Tautomers related molecules: no related molecules available.