MMsINC Database Search


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MMsINC code: MMs00858647

Type: Neutral
Formula: C₁₇H₁₁Cl₂N₅

SMILES:

Clc1cc(Cl)ccc1Nc1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C17H11Cl2N5/c18-11-6-7-15(14(19)8-11)23-16-13-9-22-24(17(13)21-10-20-16)12-4-2-1-3-5-12/h1-10H,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8441 kcal/mol

Physical Properties
Molecular Weight: 356.216 g/mol	logS: -6.45299	SlogP: 4.8659	Reactive groups: 0

Topological Properties
Globularity: 0.0222881	Sterimol/B1: 2.81479	Sterimol/B2: 3.27269	Sterimol/B3: 3.83882
Sterimol/B4: 5.29069	Sterimol/L: 18.4951

Surface and Volume Properties
Accessible surface: 565.116	Positive charged surface: 267.363	Negative charged surface: 291.677	Volume: 305.25
Hydrophobic surface: 501.281	Hydrophilic surface: 63.835

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.