MMsINC Database Search


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MMsINC code: MMs03155531

Type: Neutral
Formula: C₉H₉ClFN₅

SMILES:

Clc1cccc(F)c1CNc1nn(nn1)C

InChI:

InChI=1/C9H9ClFN5/c1-16-14-9(13-15-16)12-5-6-7(10)3-2-4-8(6)11/h2-4H,5H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.268 kcal/mol

Physical Properties
Molecular Weight: 241.657 g/mol	logS: -2.42484	SlogP: 2.2403	Reactive groups: 0

Topological Properties
Globularity: 0.0542287	Sterimol/B1: 2.43241	Sterimol/B2: 3.75426	Sterimol/B3: 3.8416
Sterimol/B4: 4.76876	Sterimol/L: 14.4831

Surface and Volume Properties
Accessible surface: 436.455	Positive charged surface: 228.291	Negative charged surface: 208.164	Volume: 202.625
Hydrophobic surface: 332.875	Hydrophilic surface: 103.58

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.