MMsINC Database Search


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MMsINC code: MMs03792097

Type: Neutral
Formula: C₁₆H₁₅FN₄

SMILES:

Fc1ccc(cc1)-c1[nH]ncc1CNCc1ncccc1

InChI:

InChI=1/C16H15FN4/c17-14-6-4-12(5-7-14)16-13(10-20-21-16)9-18-11-15-3-1-2-8-19-15/h1-8,10,18H,9,11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.003 kcal/mol

Physical Properties
Molecular Weight: 282.322 g/mol	logS: -2.91426	SlogP: 3.4334	Reactive groups: 0

Topological Properties
Globularity: 0.0816797	Sterimol/B1: 2.75395	Sterimol/B2: 4.05393	Sterimol/B3: 5.50269
Sterimol/B4: 5.97055	Sterimol/L: 13.7494

Surface and Volume Properties
Accessible surface: 511.51	Positive charged surface: 325.665	Negative charged surface: 185.846	Volume: 271.25
Hydrophobic surface: 423.439	Hydrophilic surface: 88.071

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03792098
PUBCHEM-ZINC06549095