MMsINC Database Search


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MMsINC code: MMs02082140

Type: Neutral
Formula: C₁₃H₁₃FN₆

SMILES:

Fc1ccc(cc1)CNc1ncnc2n(nnc12)CC

InChI:

InChI=1/C13H13FN6/c1-2-20-13-11(18-19-20)12(16-8-17-13)15-7-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7341 kcal/mol

Physical Properties
Molecular Weight: 272.287 g/mol	logS: -3.21584	SlogP: 2.5252	Reactive groups: 0

Topological Properties
Globularity: 0.0621583	Sterimol/B1: 2.85158	Sterimol/B2: 2.95376	Sterimol/B3: 4.30382
Sterimol/B4: 5.85424	Sterimol/L: 16.6299

Surface and Volume Properties
Accessible surface: 505.024	Positive charged surface: 320.458	Negative charged surface: 184.566	Volume: 251
Hydrophobic surface: 348.969	Hydrophilic surface: 156.055

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.