MMsINC Database Search


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MMsINC code: MMs03805945

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₄

SMILES:

Clc1cc(Cl)ccc1CN(n1ncnc1)C\C=C\c1ccccc1

InChI:

InChI=1/C18H16Cl2N4/c19-17-9-8-16(18(20)11-17)12-23(24-14-21-13-22-24)10-4-7-15-5-2-1-3-6-15/h1-9,11,13-14H,10,12H2/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9223 kcal/mol

Physical Properties
Molecular Weight: 359.26 g/mol	logS: -5.16046	SlogP: 4.7029	Reactive groups: 0

Topological Properties
Globularity: 0.0987509	Sterimol/B1: 3.81824	Sterimol/B2: 3.84089	Sterimol/B3: 5.13177
Sterimol/B4: 5.79186	Sterimol/L: 15.6499

Surface and Volume Properties
Accessible surface: 586.108	Positive charged surface: 315.863	Negative charged surface: 270.244	Volume: 330.375
Hydrophobic surface: 510.76	Hydrophilic surface: 75.348

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.