MMsINC Database Search


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MMsINC code: MMs00974201

Type: Neutral
Formula: C₂₀H₁₅Cl₂N₃O₂

SMILES:

Clc1cc(NC2N(C(=O)c3c2cccc3)c2ncc(Cl)cc2)c(OC)cc1

InChI:

InChI=1/C20H15Cl2N3O2/c1-27-17-8-6-12(21)10-16(17)24-19-14-4-2-3-5-15(14)20(26)25(19)18-9-7-13(22)11-23-18/h2-11,19,24H,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.017 kcal/mol

Physical Properties
Molecular Weight: 400.265 g/mol	logS: -5.41489	SlogP: 5.2636	Reactive groups: 0

Topological Properties
Globularity: 0.234291	Sterimol/B1: 2.46462	Sterimol/B2: 2.52851	Sterimol/B3: 8.5301
Sterimol/B4: 9.88064	Sterimol/L: 13.6129

Surface and Volume Properties
Accessible surface: 615.356	Positive charged surface: 316.232	Negative charged surface: 299.125	Volume: 349.125
Hydrophobic surface: 546.784	Hydrophilic surface: 68.572

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.