MMsINC Database Search


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MMsINC code: MMs02043544

Type: Neutral
Formula: C₁₃H₁₁Cl₂N₅

SMILES:

Clc1cc(Cl)ccc1CNc1ncnc2n(ncc12)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7262 kcal/mol

Physical Properties
Molecular Weight: 308.172 g/mol	logS: -4.57317	SlogP: 3.9078	Reactive groups: 0

Topological Properties
Globularity: 0.0623873	Sterimol/B1: 3.09553	Sterimol/B2: 3.3443	Sterimol/B3: 4.80992
Sterimol/B4: 5.70651	Sterimol/L: 16.3667

Surface and Volume Properties
Accessible surface: 521.216	Positive charged surface: 302.308	Negative charged surface: 213.623	Volume: 265.25
Hydrophobic surface: 431.183	Hydrophilic surface: 90.033

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.