MMsINC Database Search


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MMsINC code: MMs00946360

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc2n(C=CC(=C2)C)c1Nc1cc2OCOc2cc1

InChI:

InChI=1/C21H16ClN3O2/c1-13-8-9-25-19(10-13)24-20(14-2-4-15(22)5-3-14)21(25)23-16-6-7-17-18(11-16)27-12-26-17/h2-11,23H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.338 kcal/mol

Physical Properties
Molecular Weight: 377.831 g/mol	logS: -5.96227	SlogP: 5.5634	Reactive groups: 0

Topological Properties
Globularity: 0.0746066	Sterimol/B1: 2.49658	Sterimol/B2: 3.61794	Sterimol/B3: 3.75403
Sterimol/B4: 11.9699	Sterimol/L: 15.2743

Surface and Volume Properties
Accessible surface: 616.603	Positive charged surface: 337.471	Negative charged surface: 279.132	Volume: 345.75
Hydrophobic surface: 533.607	Hydrophilic surface: 82.996

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: 0

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Ions/Tautomers related molecules: no related molecules available.