MMsINC Database Search


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MMsINC code: MMs00511967

Type: Neutral
Formula: C₉H₉ClFN₅

SMILES:

Clc1cccc(F)c1CNc1nnnn1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9005 kcal/mol

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

Topological Properties
Globularity: 0.145146	Sterimol/B1: 1.969	Sterimol/B2: 4.06246	Sterimol/B3: 4.51769
Sterimol/B4: 5.32023	Sterimol/L: 12.8056

Surface and Volume Properties
Accessible surface: 426.271	Positive charged surface: 200.578	Negative charged surface: 190.795	Volume: 203.125
Hydrophobic surface: 356.15	Hydrophilic surface: 70.121

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.