MMsINC Database Search


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MMsINC code: MMs03890019

Type: Neutral
Formula: C₂₁H₁₅FN₄

SMILES:

Fc1ccc(\N=C\c2nnn(c2-c2ccccc2)-c2ccccc2)cc1

InChI:

InChI=1/C21H15FN4/c22-17-11-13-18(14-12-17)23-15-20-21(16-7-3-1-4-8-16)26(25-24-20)19-9-5-2-6-10-19/h1-15H/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0359 kcal/mol

Physical Properties
Molecular Weight: 342.377 g/mol	logS: -5.82687	SlogP: 4.824	Reactive groups: 0

Topological Properties
Globularity: 0.0470918	Sterimol/B1: 2.55914	Sterimol/B2: 2.97351	Sterimol/B3: 3.17082
Sterimol/B4: 8.35646	Sterimol/L: 17.7809

Surface and Volume Properties
Accessible surface: 602.994	Positive charged surface: 288.674	Negative charged surface: 314.32	Volume: 328.875
Hydrophobic surface: 535.994	Hydrophilic surface: 67

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.