MMsINC Database Search


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MMsINC code: MMs02226602

Type: Neutral
Formula: C₉H₈ClN₃

SMILES:

Clc1cc2c(ncnc2NC)cc1

InChI:

InChI=1/C9H8ClN3/c1-11-9-7-4-6(10)2-3-8(7)12-5-13-9/h2-5H,1H3,(H,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3027 kcal/mol

Physical Properties
Molecular Weight: 193.637 g/mol	logS: -2.97643	SlogP: 2.3249	Reactive groups: 0

Topological Properties
Globularity: 0.0126391	Sterimol/B1: 2.37488	Sterimol/B2: 2.37522	Sterimol/B3: 4.41061
Sterimol/B4: 5.59753	Sterimol/L: 11.0356

Surface and Volume Properties
Accessible surface: 372.033	Positive charged surface: 224.291	Negative charged surface: 142.207	Volume: 175.75
Hydrophobic surface: 288.137	Hydrophilic surface: 83.896

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.