MMsINC Database Search


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MMsINC code: MMs00082847

Type: Neutral
Formula: C₁₂H₁₂FN₃

SMILES:

Fc1ccc(Nc2nc(cc(n2)C)C)cc1

InChI:

InChI=1/C12H12FN3/c1-8-7-9(2)15-12(14-8)16-11-5-3-10(13)4-6-11/h3-7H,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7194 kcal/mol

Physical Properties
Molecular Weight: 217.247 g/mol	logS: -3.43156	SlogP: 2.97614	Reactive groups: 0

Topological Properties
Globularity: 0.0473686	Sterimol/B1: 2.00588	Sterimol/B2: 2.13652	Sterimol/B3: 3.40582
Sterimol/B4: 6.60388	Sterimol/L: 13.3969

Surface and Volume Properties
Accessible surface: 436.976	Positive charged surface: 264.535	Negative charged surface: 172.441	Volume: 209
Hydrophobic surface: 389.77	Hydrophilic surface: 47.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.