MMsINC Database Search


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MMsINC code: MMs02617582

Type: Tautomer
Formula: C₁₄H₁₀FN₃

SMILES:

Fc1ccc(cc1)-c1nc[nH]c1-c1ccncc1

InChI:

InChI=1/C14H10FN3/c15-12-3-1-10(2-4-12)13-14(18-9-17-13)11-5-7-16-8-6-11/h1-9H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2409 kcal/mol

Physical Properties
Molecular Weight: 239.253 g/mol	logS: -3.8163	SlogP: 3.2778	Reactive groups: 0

Topological Properties
Globularity: 0.100965	Sterimol/B1: 2.90468	Sterimol/B2: 3.33307	Sterimol/B3: 4.97134
Sterimol/B4: 5.54392	Sterimol/L: 11.7831

Surface and Volume Properties
Accessible surface: 429.689	Positive charged surface: 285.091	Negative charged surface: 144.599	Volume: 222.25
Hydrophobic surface: 373.726	Hydrophilic surface: 55.963

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

search links for this molecule:

Parent related molecule:

MMs02617581
PHARMEK-ZINC00007301