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MMsINC code: MMs03795537

Type: Neutral
Formula: C₁₆H₁₄FN₅O

SMILES:

Fc1ccc(cc1)CC(C(=O)Nc1ccccc1)c1[nH]nnn1

InChI:

InChI=1/C16H14FN5O/c17-12-8-6-11(7-9-12)10-14(15-19-21-22-20-15)16(23)18-13-4-2-1-3-5-13/h1-9,14H,10H2,(H,18,23)(H,19,20,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7208 kcal/mol

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

Topological Properties
Globularity: 0.0488505	Sterimol/B1: 3.01896	Sterimol/B2: 3.12302	Sterimol/B3: 3.46582
Sterimol/B4: 5.77148	Sterimol/L: 16.7388

Surface and Volume Properties
Accessible surface: 532.744	Positive charged surface: 255.595	Negative charged surface: 247.099	Volume: 280.625
Hydrophobic surface: 435.182	Hydrophilic surface: 97.562

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

MMs03795538
PUBCHEM-ZINC06557669