MMsINC Database Search


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MMsINC code: MMs02282644

Type: Neutral
Formula: C₁₃H₁₂F₂N₆O

SMILES:

Fc1cc(F)ccc1C(n1ncnc1)(Cn1ncnc1)CO

InChI:

InChI=1/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(5-22,21-9-17-7-19-21)4-20-8-16-6-18-20/h1-3,6-9,22H,4-5H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6033 kcal/mol

Physical Properties
Molecular Weight: 306.276 g/mol	logS: -2.31956	SlogP: 1.1618	Reactive groups: 0

Topological Properties
Globularity: 0.228588	Sterimol/B1: 3.53694	Sterimol/B2: 3.61135	Sterimol/B3: 3.96778
Sterimol/B4: 6.44403	Sterimol/L: 13.6407

Surface and Volume Properties
Accessible surface: 471.361	Positive charged surface: 320.905	Negative charged surface: 150.456	Volume: 258.25
Hydrophobic surface: 325.411	Hydrophilic surface: 145.95

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02282645
NCID-ZINC01640631