MMsINC Database Search


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MMsINC code: MMs02130020

Type: Neutral
Formula: C₁₂H₁₁ClFN₃O

SMILES:

Clc1cccc(F)c1Cc1c(nc(nc1O)N)C

InChI:

InChI=1/C12H11ClFN3O/c1-6-7(11(18)17-12(15)16-6)5-8-9(13)3-2-4-10(8)14/h2-4H,5H2,1H3,(H3,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1061 kcal/mol

Physical Properties
Molecular Weight: 267.691 g/mol	logS: -3.70526	SlogP: 2.45609	Reactive groups: 0

Topological Properties
Globularity: 0.186467	Sterimol/B1: 2.30284	Sterimol/B2: 3.10725	Sterimol/B3: 3.89752
Sterimol/B4: 7.23896	Sterimol/L: 12.3402

Surface and Volume Properties
Accessible surface: 425.988	Positive charged surface: 249.553	Negative charged surface: 176.435	Volume: 224.75
Hydrophobic surface: 279.073	Hydrophilic surface: 146.915

Pharmacophoric Properties
Hydrogen bond donors: 2	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.