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MMsINC code: MMs02403555

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₂

SMILES:

ClCCN(C)c1cc(C)c(N=Nc2ccccc2C(O)=O)cc1

InChI:

InChI=1/C17H18ClN3O2/c1-12-11-13(21(2)10-9-18)7-8-15(12)19-20-16-6-4-3-5-14(16)17(22)23/h3-8,11H,9-10H2,1-2H3,(H,22,23)/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0827 kcal/mol

Physical Properties
Molecular Weight: 331.803 g/mol	logS: -4.10024	SlogP: 4.78362	Reactive groups: 1

Topological Properties
Globularity: 0.0183332	Sterimol/B1: 2.18353	Sterimol/B2: 2.86048	Sterimol/B3: 2.89227
Sterimol/B4: 8.79201	Sterimol/L: 16.3606

Surface and Volume Properties
Accessible surface: 585.15	Positive charged surface: 337.89	Negative charged surface: 247.26	Volume: 313.5
Hydrophobic surface: 420.844	Hydrophilic surface: 164.306

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02403556
NCID-ZINC04773902