MMsINC Database Search


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MMsINC code: MMs02930286

Type: Neutral
Formula: C₁₉H₁₆Cl₂N₄O₂

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1cc(NC(=O)c2n(ncc2)CC)ccc1

InChI:

InChI=1/C19H16Cl2N4O2/c1-2-25-17(8-9-22-25)19(27)24-14-5-3-4-13(11-14)23-18(26)15-7-6-12(20)10-16(15)21/h3-11H,2H2,1H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9709 kcal/mol

Physical Properties
Molecular Weight: 403.269 g/mol	logS: -5.60362	SlogP: 4.9808	Reactive groups: 0

Topological Properties
Globularity: 0.0212806	Sterimol/B1: 3.06443	Sterimol/B2: 3.62869	Sterimol/B3: 4.89119
Sterimol/B4: 6.41985	Sterimol/L: 19.606

Surface and Volume Properties
Accessible surface: 650.069	Positive charged surface: 332.493	Negative charged surface: 317.576	Volume: 350.75
Hydrophobic surface: 552.452	Hydrophilic surface: 97.617

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.