MMsINC Database Search


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MMsINC code: MMs00841288

Type: Tautomer
Formula: C₁₅H₁₅FN₆

SMILES:

Fc1ccccc1N1CCN(CC1)c1ncnc2[nH]cnc12

InChI:

InChI=1/C15H15FN6/c16-11-3-1-2-4-12(11)21-5-7-22(8-6-21)15-13-14(18-9-17-13)19-10-20-15/h1-4,9-10H,5-8H2,(H,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.244 kcal/mol

Physical Properties
Molecular Weight: 298.325 g/mol	logS: -3.87618	SlogP: 1.8186	Reactive groups: 0

Topological Properties
Globularity: 0.0646216	Sterimol/B1: 2.37255	Sterimol/B2: 3.92518	Sterimol/B3: 4.87783
Sterimol/B4: 5.54887	Sterimol/L: 15.9304

Surface and Volume Properties
Accessible surface: 510.562	Positive charged surface: 378.975	Negative charged surface: 131.587	Volume: 270
Hydrophobic surface: 384.02	Hydrophilic surface: 126.542

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

search links for this molecule:

Parent related molecule:

MMs00841287
CHEMDIV-ZINC00213881