MMsINC Database Search


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MMsINC code: MMs03392433

Type: Neutral
Formula: C₂₁H₁₆ClN₄O₂+

SMILES:

Clc1cc(-n2cc(OC(=O)C)c3c2nc([n+]2c4c([nH]c23)cccc4)C)ccc1

InChI:

InChI=1/C21H15ClN4O2/c1-12-23-20-19(21-24-16-8-3-4-9-17(16)26(12)21)18(28-13(2)27)11-25(20)15-7-5-6-14(22)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)=121.197 kcal/mol

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

Topological Properties
Globularity: 0.0319033	Sterimol/B1: 2.80642	Sterimol/B2: 2.96243	Sterimol/B3: 4.12867
Sterimol/B4: 10.855	Sterimol/L: 16.3755

Surface and Volume Properties
Accessible surface: 629.566	Positive charged surface: 335.845	Negative charged surface: 293.721	Volume: 349.5
Hydrophobic surface: 528.737	Hydrophilic surface: 100.829

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.