MMsINC Database Search


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MMsINC code: MMs02105955

Type: Neutral
Formula: C₂₀H₁₅Cl₂N₃O

SMILES:

Clc1cc(Cl)ccc1COn1c2cccnc2nc1-c1ccc(cc1)C

InChI:

InChI=1/C20H15Cl2N3O/c1-13-4-6-14(7-5-13)20-24-19-18(3-2-10-23-19)25(20)26-12-15-8-9-16(21)11-17(15)22/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7977 kcal/mol

Physical Properties
Molecular Weight: 384.266 g/mol	logS: -8.20635	SlogP: 5.60872	Reactive groups: 0

Topological Properties
Globularity: 0.100089	Sterimol/B1: 3.25557	Sterimol/B2: 3.71075	Sterimol/B3: 5.1468
Sterimol/B4: 11.1346	Sterimol/L: 14.558

Surface and Volume Properties
Accessible surface: 625.138	Positive charged surface: 294.098	Negative charged surface: 331.04	Volume: 346.375
Hydrophobic surface: 576.157	Hydrophilic surface: 48.981

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.