MMsINC Database Search


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MMsINC code: MMs02282645

Type: Ionized
Formula: C₁₃H₁₁F₂N₆O-

SMILES:

Fc1cc(F)ccc1C(n1ncnc1)(Cn1ncnc1)C[O-]

InChI:

InChI=1/C13H11F2N6O/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/h1-3,6-9H,4-5H2/q-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2445 kcal/mol

Physical Properties
Molecular Weight: 305.268 g/mol	logS: -2.39108	SlogP: 1.6	Reactive groups: 0

Topological Properties
Globularity: 0.21153	Sterimol/B1: 3.54752	Sterimol/B2: 4.34667	Sterimol/B3: 4.4481
Sterimol/B4: 4.85691	Sterimol/L: 13.7976

Surface and Volume Properties
Accessible surface: 469.564	Positive charged surface: 272.721	Negative charged surface: 196.843	Volume: 257.875
Hydrophobic surface: 308.289	Hydrophilic surface: 161.275

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 1	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

search links for this molecule:

Parent related molecule:

MMs02282644
NCID-ZINC01640631