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MMsINC code: MMs01815103

Type: Tautomer
Formula: C₁₅H₁₈FN₅

SMILES:

Fc1cc2c3ncnc(NCCCN(C)C)c3[nH]c2cc1

InChI:

InChI=1/C15H18FN5/c1-21(2)7-3-6-17-15-14-13(18-9-19-15)11-8-10(16)4-5-12(11)20-14/h4-5,8-9,20H,3,6-7H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.786 kcal/mol

Physical Properties
Molecular Weight: 287.342 g/mol	logS: -2.89548	SlogP: 2.6138	Reactive groups: 0

Topological Properties
Globularity: 0.0176561	Sterimol/B1: 2.39306	Sterimol/B2: 3.75429	Sterimol/B3: 4.50024
Sterimol/B4: 5.60549	Sterimol/L: 18.1697

Surface and Volume Properties
Accessible surface: 541.955	Positive charged surface: 404.135	Negative charged surface: 132.437	Volume: 275.625
Hydrophobic surface: 435.759	Hydrophilic surface: 106.196

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01815102
IBS-ZINC02250042