MMsINC Database Search


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MMsINC code: MMs00131560

Type: Neutral
Formula: C₁₅H₁₁ClFN₅O

SMILES:

Clc1ccccc1NC(=O)Cn1nc(nn1)-c1ccc(F)cc1

InChI:

InChI=1/C15H11ClFN5O/c16-12-3-1-2-4-13(12)18-14(23)9-22-20-15(19-21-22)10-5-7-11(17)8-6-10/h1-8H,9H2,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9937 kcal/mol

Physical Properties
Molecular Weight: 331.738 g/mol	logS: -4.94083	SlogP: 3.0377	Reactive groups: 0

Topological Properties
Globularity: 0.0744277	Sterimol/B1: 2.327	Sterimol/B2: 3.06663	Sterimol/B3: 5.02851
Sterimol/B4: 6.13548	Sterimol/L: 17.2072

Surface and Volume Properties
Accessible surface: 554.703	Positive charged surface: 254.125	Negative charged surface: 300.578	Volume: 280.5
Hydrophobic surface: 458.485	Hydrophilic surface: 96.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.