MMsINC Database Search


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MMsINC code: MMs01867902

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₃

SMILES:

Clc1cc2c3nc(nc(Nc4ccc(cc4)C(OCC)=O)c3oc2cc1)C

InChI:

InChI=1/C20H16ClN3O3/c1-3-26-20(25)12-4-7-14(8-5-12)24-19-18-17(22-11(2)23-19)15-10-13(21)6-9-16(15)27-18/h4-10H,3H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2088 kcal/mol

Physical Properties
Molecular Weight: 381.819 g/mol	logS: -6.91565	SlogP: 5.25812	Reactive groups: 0

Topological Properties
Globularity: 0.0140931	Sterimol/B1: 2.54115	Sterimol/B2: 3.56011	Sterimol/B3: 3.81592
Sterimol/B4: 6.58847	Sterimol/L: 21.8326

Surface and Volume Properties
Accessible surface: 655.334	Positive charged surface: 377.846	Negative charged surface: 270.702	Volume: 343.75
Hydrophobic surface: 528.597	Hydrophilic surface: 126.737

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

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Ions/Tautomers related molecules: no related molecules available.