MMsINC Database Search


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MMsINC code: MMs02739748

Type: Neutral
Formula: C₁₅H₁₃Cl₂N₃

SMILES:

Clc1cc(ccc1Cl)CNc1nc2c(n1C)cccc2

InChI:

InChI=1/C15H13Cl2N3/c1-20-14-5-3-2-4-13(14)19-15(20)18-9-10-6-7-11(16)12(17)8-10/h2-8H,9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.279 kcal/mol

Physical Properties
Molecular Weight: 306.196 g/mol	logS: -5.33327	SlogP: 5.1178	Reactive groups: 0

Topological Properties
Globularity: 0.0624425	Sterimol/B1: 2.0332	Sterimol/B2: 3.65227	Sterimol/B3: 4.71013
Sterimol/B4: 6.7886	Sterimol/L: 17.0568

Surface and Volume Properties
Accessible surface: 537.755	Positive charged surface: 276.16	Negative charged surface: 261.595	Volume: 276
Hydrophobic surface: 494.619	Hydrophilic surface: 43.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.