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MMsINC code: MMs03795504

Type: Neutral
Formula: C₁₆H₁₄FN₅O

SMILES:

Fc1ccccc1NC(=O)C(Cc1ccccc1)c1[nH]nnn1

InChI:

InChI=1/C16H14FN5O/c17-13-8-4-5-9-14(13)18-16(23)12(15-19-21-22-20-15)10-11-6-2-1-3-7-11/h1-9,12H,10H2,(H,18,23)(H,19,20,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7027 kcal/mol

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

Topological Properties
Globularity: 0.0498745	Sterimol/B1: 2.65756	Sterimol/B2: 3.51162	Sterimol/B3: 3.57324
Sterimol/B4: 5.64251	Sterimol/L: 16.4654

Surface and Volume Properties
Accessible surface: 523.292	Positive charged surface: 253.293	Negative charged surface: 240.393	Volume: 281.125
Hydrophobic surface: 428.166	Hydrophilic surface: 95.126

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

MMs03795505
PUBCHEM-ZINC06557627