MMsINC Database Search


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MMsINC code: MMs02104567

Type: Neutral
Formula: C₁₀H₉ClN₄

SMILES:

Clc1nc(nc(Nc2ccccc2)c1)N

InChI:

InChI=1/C10H9ClN4/c11-8-6-9(15-10(12)14-8)13-7-4-2-1-3-5-7/h1-6H,(H3,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.879682 kcal/mol

Physical Properties
Molecular Weight: 220.663 g/mol	logS: -3.58749	SlogP: 2.4558	Reactive groups: 0

Topological Properties
Globularity: 0.0370354	Sterimol/B1: 2.6316	Sterimol/B2: 2.69022	Sterimol/B3: 3.66559
Sterimol/B4: 4.8252	Sterimol/L: 13.094

Surface and Volume Properties
Accessible surface: 415.083	Positive charged surface: 216.855	Negative charged surface: 198.228	Volume: 195.75
Hydrophobic surface: 285.34	Hydrophilic surface: 129.743

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.