MMsINC Database Search


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MMsINC code: MMs00880449

Type: Neutral
Formula: C₁₇H₁₁FN₄

SMILES:

Fc1ccc(cc1)C=1n2ncnc2N=C(C=1)c1ccccc1

InChI:

InChI=1/C17H11FN4/c18-14-8-6-13(7-9-14)16-10-15(12-4-2-1-3-5-12)21-17-19-11-20-22(16)17/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5896 kcal/mol

Physical Properties
Molecular Weight: 290.301 g/mol	logS: -5.48576	SlogP: 3.25809	Reactive groups: 0

Topological Properties
Globularity: 0.0496805	Sterimol/B1: 3.25854	Sterimol/B2: 3.32675	Sterimol/B3: 3.52459
Sterimol/B4: 7.62966	Sterimol/L: 14.881

Surface and Volume Properties
Accessible surface: 514.294	Positive charged surface: 273.885	Negative charged surface: 240.409	Volume: 267.5
Hydrophobic surface: 412.469	Hydrophilic surface: 101.825

Pharmacophoric Properties
Hydrogen bond donors: 0	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.