MMsINC Database Search


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MMsINC code: MMs02403751

Type: Neutral
Formula: C₁₇H₁₈Cl₃N₃

SMILES:

Clc1cc(C)c(N=Nc2ccc(N(CCCl)CCCl)cc2)cc1

InChI:

InChI=1/C17H18Cl3N3/c1-13-12-14(20)2-7-17(13)22-21-15-3-5-16(6-4-15)23(10-8-18)11-9-19/h2-7,12H,8-11H2,1H3/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5125 kcal/mol

Physical Properties
Molecular Weight: 370.711 g/mol	logS: -5.63041	SlogP: 6.34782	Reactive groups: 1

Topological Properties
Globularity: 0.0280244	Sterimol/B1: 2.76963	Sterimol/B2: 3.64649	Sterimol/B3: 3.67912
Sterimol/B4: 7.29504	Sterimol/L: 18.5988

Surface and Volume Properties
Accessible surface: 627.952	Positive charged surface: 279.025	Negative charged surface: 348.927	Volume: 335.25
Hydrophobic surface: 474.235	Hydrophilic surface: 153.717

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.