MMsINC Database Search


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MMsINC code: MMs02396450

Type: Neutral
Formula: C₉H₈ClN₃

SMILES:

Clc1cc(N)c(cc1)-c1n[nH]cc1

InChI:

InChI=1/C9H8ClN3/c10-6-1-2-7(8(11)5-6)9-3-4-12-13-9/h1-5H,11H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3856 kcal/mol

Physical Properties
Molecular Weight: 193.637 g/mol	logS: -2.67127	SlogP: 2.3123	Reactive groups: 0

Topological Properties
Globularity: 0.0373117	Sterimol/B1: 2.43691	Sterimol/B2: 2.54761	Sterimol/B3: 2.91606
Sterimol/B4: 5.81112	Sterimol/L: 12.5708

Surface and Volume Properties
Accessible surface: 376.497	Positive charged surface: 188.622	Negative charged surface: 187.876	Volume: 173.75
Hydrophobic surface: 242.796	Hydrophilic surface: 133.701

Pharmacophoric Properties
Hydrogen bond donors: 3	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.