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MMsINC code: MMs00314284

Type: Neutral
Formula: C₁₆H₁₄FN₅O

SMILES:

Fc1ccc(NC(=O)C(Cc2ccccc2)c2[nH]nnn2)cc1

InChI:

InChI=1/C16H14FN5O/c17-12-6-8-13(9-7-12)18-16(23)14(15-19-21-22-20-15)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,18,23)(H,19,20,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1807 kcal/mol

Physical Properties
Molecular Weight: 311.32 g/mol	logS: -3.19765	SlogP: 2.30377	Reactive groups: 0

Topological Properties
Globularity: 0.0489799	Sterimol/B1: 2.64195	Sterimol/B2: 3.50174	Sterimol/B3: 3.57352
Sterimol/B4: 5.65922	Sterimol/L: 16.7398

Surface and Volume Properties
Accessible surface: 526.694	Positive charged surface: 251.77	Negative charged surface: 245.322	Volume: 281.75
Hydrophobic surface: 428.937	Hydrophilic surface: 97.757

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00314285
ASINEX-ZINC04169448