MMsINC Database Search


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MMsINC code: MMs00119093

Type: Neutral
Formula: C₁₁H₈FN₃O

SMILES:

Fc1cc2c3ncnc(OC)c3[nH]c2cc1

InChI:

InChI=1/C11H8FN3O/c1-16-11-10-9(13-5-14-11)7-4-6(12)2-3-8(7)15-10/h2-5,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.092 kcal/mol

Physical Properties
Molecular Weight: 217.203 g/mol	logS: -3.04974	SlogP: 2.2588	Reactive groups: 0

Topological Properties
Globularity: 0.00704083	Sterimol/B1: 2.37449	Sterimol/B2: 2.37464	Sterimol/B3: 3.20268
Sterimol/B4: 5.61813	Sterimol/L: 12.8675

Surface and Volume Properties
Accessible surface: 400.775	Positive charged surface: 262.81	Negative charged surface: 131.996	Volume: 192.5
Hydrophobic surface: 302.152	Hydrophilic surface: 98.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.