MMsINC Database Search


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MMsINC code: MMs02816592

Type: Neutral
Formula: C₁₇H₁₀FN₃

SMILES:

Fc1c2[nH]c3c4c5c([nH]c4cnc3c2ccc1)cccc5

InChI:

InChI=1/C17H10FN3/c18-11-6-3-5-10-15(11)21-17-14-9-4-1-2-7-12(9)20-13(14)8-19-16(10)17/h1-8,20-21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6586 kcal/mol

Physical Properties
Molecular Weight: 275.286 g/mol	logS: -4.66368	SlogP: 4.4897	Reactive groups: 0

Topological Properties
Globularity: 5.64585e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.0997	Sterimol/B3: 2.53992
Sterimol/B4: 7.39754	Sterimol/L: 14.8931

Surface and Volume Properties
Accessible surface: 475.913	Positive charged surface: 244.079	Negative charged surface: 214.319	Volume: 250.75
Hydrophobic surface: 421.448	Hydrophilic surface: 54.465

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