MMsINC Database Search


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MMsINC code: MMs02461209

Type: Neutral
Formula: C₁₈H₂₀Cl₂N₄

SMILES:

Clc1ccc(cc1)/C(=N\N=C(\N(C)C)/c1ccc(Cl)cc1)/N(C)C

InChI:

InChI=1/C18H20Cl2N4/c1-23(2)17(13-5-9-15(19)10-6-13)21-22-18(24(3)4)14-7-11-16(20)12-8-14/h5-12H,1-4H3/b21-17-,22-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.117 kcal/mol

Physical Properties
Molecular Weight: 363.292 g/mol	logS: -5.02954	SlogP: 4.225	Reactive groups: 0

Topological Properties
Globularity: 0.0724261	Sterimol/B1: 2.26827	Sterimol/B2: 2.52809	Sterimol/B3: 3.8573
Sterimol/B4: 10.3395	Sterimol/L: 14.8831

Surface and Volume Properties
Accessible surface: 610.734	Positive charged surface: 366.954	Negative charged surface: 243.779	Volume: 343.375
Hydrophobic surface: 594.987	Hydrophilic surface: 15.747

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.