MMsINC Database Search


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MMsINC code: MMs02343823

Type: Neutral
Formula: C₁₇H₁₁Cl₂N₅

SMILES:

Clc1ccccc1Nc1ncnc2n(ncc12)-c1ccc(Cl)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.901 kcal/mol

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

Topological Properties
Globularity: 0.0109028	Sterimol/B1: 2.45218	Sterimol/B2: 2.72228	Sterimol/B3: 2.96296
Sterimol/B4: 6.473	Sterimol/L: 18.5244

Surface and Volume Properties
Accessible surface: 565.81	Positive charged surface: 271.401	Negative charged surface: 289.444	Volume: 305.625
Hydrophobic surface: 500.9	Hydrophilic surface: 64.91

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.