MMsINC Database Search


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MMsINC code: MMs00874029

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₃

SMILES:

Clc1ccc(cc1NC(=O)c1ccc(OCC)cc1)-c1oc2cccnc2n1

InChI:

InChI=1/C21H16ClN3O3/c1-2-27-15-8-5-13(6-9-15)20(26)24-17-12-14(7-10-16(17)22)21-25-19-18(28-21)4-3-11-23-19/h3-12H,2H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.998 kcal/mol

Physical Properties
Molecular Weight: 393.83 g/mol	logS: -8.2339	SlogP: 5.1942	Reactive groups: 0

Topological Properties
Globularity: 0.00957841	Sterimol/B1: 2.58173	Sterimol/B2: 3.22587	Sterimol/B3: 4.52646
Sterimol/B4: 7.417	Sterimol/L: 21.352

Surface and Volume Properties
Accessible surface: 668.158	Positive charged surface: 375.932	Negative charged surface: 292.226	Volume: 351.875
Hydrophobic surface: 540.517	Hydrophilic surface: 127.641

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.