MMsINC Database Search


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MMsINC code: MMs03436491

Type: Neutral
Formula: C₂₁H₁₆ClN₄O₂+

SMILES:

Clc1ccc(-n2cc(OC(=O)C)c3c2nc([n+]2c4c([nH]c23)cccc4)C)cc1

InChI:

InChI=1/C21H15ClN4O2/c1-12-23-20-19(21-24-16-5-3-4-6-17(16)26(12)21)18(28-13(2)27)11-25(20)15-9-7-14(22)8-10-15/h3-11H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.621 kcal/mol

Physical Properties
Molecular Weight: 391.838 g/mol	logS: -7.41175	SlogP: 4.13262	Reactive groups: 0

Topological Properties
Globularity: 0.0290645	Sterimol/B1: 2.15123	Sterimol/B2: 2.95007	Sterimol/B3: 3.22465
Sterimol/B4: 10.8082	Sterimol/L: 17.4924

Surface and Volume Properties
Accessible surface: 630.85	Positive charged surface: 337.286	Negative charged surface: 293.564	Volume: 351.5
Hydrophobic surface: 529.05	Hydrophilic surface: 101.8

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.