MMsINC Database Search


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MMsINC code: MMs01446159

Type: Neutral
Formula: C₁₈H₁₃Cl₂N₃O₄

SMILES:

Clc1cc(Cl)cc2c1ncnc2OC(C(=O)Nc1cc2OCOc2cc1)C

InChI:

InChI=1/C18H13Cl2N3O4/c1-9(17(24)23-11-2-3-14-15(6-11)26-8-25-14)27-18-12-4-10(19)5-13(20)16(12)21-7-22-18/h2-7,9H,8H2,1H3,(H,23,24)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3822 kcal/mol

Physical Properties
Molecular Weight: 406.225 g/mol	logS: -6.24338	SlogP: 4.0713	Reactive groups: 0

Topological Properties
Globularity: 0.0344237	Sterimol/B1: 2.37472	Sterimol/B2: 2.64579	Sterimol/B3: 4.68321
Sterimol/B4: 7.89483	Sterimol/L: 19.8551

Surface and Volume Properties
Accessible surface: 631.25	Positive charged surface: 332.275	Negative charged surface: 293.797	Volume: 333.625
Hydrophobic surface: 456.539	Hydrophilic surface: 174.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.