MMsINC Database Search


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MMsINC code: MMs02752866

Type: Neutral
Formula: C₁₉H₁₁Cl₂N₃O₂

SMILES:

Clc1ccc(NC(=O)c2ccccc2Cl)cc1-c1oc2cccnc2n1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.182 kcal/mol

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

Topological Properties
Globularity: 0.0141898	Sterimol/B1: 2.097	Sterimol/B2: 4.32202	Sterimol/B3: 4.84384
Sterimol/B4: 6.58332	Sterimol/L: 17.878

Surface and Volume Properties
Accessible surface: 591.593	Positive charged surface: 289.21	Negative charged surface: 302.382	Volume: 324
Hydrophobic surface: 510.628	Hydrophilic surface: 80.965

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.