MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03795535

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4397 kcal/mol

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

Topological Properties
Globularity: 0.046285	Sterimol/B1: 3.03447	Sterimol/B2: 3.15732	Sterimol/B3: 3.41656
Sterimol/B4: 5.9906	Sterimol/L: 16.7129

Surface and Volume Properties
Accessible surface: 526.809	Positive charged surface: 254.767	Negative charged surface: 241.125	Volume: 281.125
Hydrophobic surface: 431.951	Hydrophilic surface: 94.858

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

search links for this molecule:

Ions/Tautomers related molecules

MMs03795536
PUBCHEM-ZINC06557667