MMsINC Database Search


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MMsINC code: MMs02130025

Type: Neutral
Formula: C₁₃H₁₀ClN₅

SMILES:

Clc1cc(Nc2nc(ncn2)-n2cccc2)ccc1

InChI:

InChI=1/C13H10ClN5/c14-10-4-3-5-11(8-10)17-12-15-9-16-13(18-12)19-6-1-2-7-19/h1-9H,(H,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7199 kcal/mol

Physical Properties
Molecular Weight: 271.711 g/mol	logS: -4.16938	SlogP: 3.0593	Reactive groups: 0

Topological Properties
Globularity: 0.0160094	Sterimol/B1: 2.77115	Sterimol/B2: 2.8843	Sterimol/B3: 2.98233
Sterimol/B4: 5.81718	Sterimol/L: 15.7771

Surface and Volume Properties
Accessible surface: 490.691	Positive charged surface: 254.175	Negative charged surface: 236.516	Volume: 243.125
Hydrophobic surface: 359.516	Hydrophilic surface: 131.175

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.