MMsINC Database Search


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MMsINC code: MMs00744716

Type: Neutral
Formula: C₂₀H₁₃Cl₂N₃O₃

SMILES:

Clc1cc(cc(Cl)c1OC)C(=O)Nc1ccc(cc1)-c1oc2ncccc2n1

InChI:

InChI=1/C20H13Cl2N3O3/c1-27-17-14(21)9-12(10-15(17)22)18(26)24-13-6-4-11(5-7-13)19-25-16-3-2-8-23-20(16)28-19/h2-10H,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.675 kcal/mol

Physical Properties
Molecular Weight: 414.248 g/mol	logS: -7.69586	SlogP: 5.4575	Reactive groups: 0

Topological Properties
Globularity: 0.0121364	Sterimol/B1: 2.32131	Sterimol/B2: 4.19048	Sterimol/B3: 4.3196
Sterimol/B4: 4.902	Sterimol/L: 22.0341

Surface and Volume Properties
Accessible surface: 642.578	Positive charged surface: 334.283	Negative charged surface: 308.295	Volume: 351.5
Hydrophobic surface: 525.716	Hydrophilic surface: 116.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.