MMsINC Database Search


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MMsINC code: MMs00686938

Type: Neutral
Formula: C₂₀H₁₃Cl₂N₃O₂

SMILES:

Clc1c(cccc1Cl)C(=O)Nc1cc(ccc1C)-c1oc2cccnc2n1

InChI:

InChI=1/C20H13Cl2N3O2/c1-11-7-8-12(20-25-18-16(27-20)6-3-9-23-18)10-15(11)24-19(26)13-4-2-5-14(21)17(13)22/h2-10H,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.878 kcal/mol

Physical Properties
Molecular Weight: 398.249 g/mol	logS: -8.75107	SlogP: 5.75732	Reactive groups: 0

Topological Properties
Globularity: 0.0114479	Sterimol/B1: 2.3724	Sterimol/B2: 2.88443	Sterimol/B3: 3.08191
Sterimol/B4: 10.3769	Sterimol/L: 17.8335

Surface and Volume Properties
Accessible surface: 627.523	Positive charged surface: 311.487	Negative charged surface: 316.036	Volume: 341.375
Hydrophobic surface: 544.916	Hydrophilic surface: 82.607

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.