MMsINC Database Search


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MMsINC code: MMs00404539

Type: Neutral
Formula: C₁₇H₁₃ClN₆

SMILES:

Clc1ccccc1Cn1nnc2c1ncnc2Nc1ccccc1

InChI:

InChI=1/C17H13ClN6/c18-14-9-5-4-6-12(14)10-24-17-15(22-23-24)16(19-11-20-17)21-13-7-2-1-3-8-13/h1-9,11H,10H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4199 kcal/mol

Physical Properties
Molecular Weight: 336.786 g/mol	logS: -5.1518	SlogP: 3.933	Reactive groups: 0

Topological Properties
Globularity: 0.0821264	Sterimol/B1: 3.61412	Sterimol/B2: 4.08741	Sterimol/B3: 4.13991
Sterimol/B4: 4.55545	Sterimol/L: 16.7818

Surface and Volume Properties
Accessible surface: 547.693	Positive charged surface: 304.467	Negative charged surface: 243.226	Volume: 300.375
Hydrophobic surface: 429.073	Hydrophilic surface: 118.62

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.