MMsINC Database Search


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MMsINC code: MMs02546101

Type: Neutral
Formula: C₉H₉ClN₄

SMILES:

Clc1ccc(cc1)Cn1nc(nc1)N

InChI:

InChI=1/C9H9ClN4/c10-8-3-1-7(2-4-8)5-14-6-12-9(11)13-14/h1-4,6H,5H2,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7027 kcal/mol

Physical Properties
Molecular Weight: 208.652 g/mol	logS: -2.7022	SlogP: 1.8284	Reactive groups: 0

Topological Properties
Globularity: 0.15604	Sterimol/B1: 2.52168	Sterimol/B2: 3.31629	Sterimol/B3: 4.57301
Sterimol/B4: 4.63228	Sterimol/L: 12.4977

Surface and Volume Properties
Accessible surface: 406.03	Positive charged surface: 235.98	Negative charged surface: 170.05	Volume: 188.75
Hydrophobic surface: 280.893	Hydrophilic surface: 125.137

Pharmacophoric Properties
Hydrogen bond donors: 1	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.