MMsINC Database Search


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MMsINC code: MMs02701120

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₄

SMILES:

Clc1ccccc1CNc1ncnc2c1[nH]c1c2cc(Cl)cc1

InChI:

InChI=1/C17H12Cl2N4/c18-11-5-6-14-12(7-11)15-16(23-14)17(22-9-21-15)20-8-10-3-1-2-4-13(10)19/h1-7,9,23H,8H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3245 kcal/mol

Physical Properties
Molecular Weight: 343.217 g/mol	logS: -5.73732	SlogP: 5.2964	Reactive groups: 0

Topological Properties
Globularity: 0.0495914	Sterimol/B1: 2.41304	Sterimol/B2: 3.84203	Sterimol/B3: 5.90937
Sterimol/B4: 6.52543	Sterimol/L: 17.5236

Surface and Volume Properties
Accessible surface: 567.857	Positive charged surface: 272.7	Negative charged surface: 288.892	Volume: 298.75
Hydrophobic surface: 470.012	Hydrophilic surface: 97.845

Pharmacophoric Properties
Hydrogen bond donors: 2	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.