MMsINC Database Search


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MMsINC code: MMs02343808

Type: Neutral
Formula: C₁₃H₁₁Cl₂N₅

SMILES:

Clc1ccc(cc1)CNc1nc(Cl)nc2n(ncc12)C

InChI:

InChI=1/C13H11Cl2N5/c1-20-12-10(7-17-20)11(18-13(15)19-12)16-6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3,(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7984 kcal/mol

Physical Properties
Molecular Weight: 308.172 g/mol	logS: -5.17491	SlogP: 3.9078	Reactive groups: 1

Topological Properties
Globularity: 0.061961	Sterimol/B1: 3.09019	Sterimol/B2: 3.61796	Sterimol/B3: 3.61864
Sterimol/B4: 7.00053	Sterimol/L: 16.3706

Surface and Volume Properties
Accessible surface: 533.371	Positive charged surface: 283.827	Negative charged surface: 243.983	Volume: 265
Hydrophobic surface: 464.822	Hydrophilic surface: 68.549

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.