MMsINC Database Search


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MMsINC code: MMs01754823

Type: Neutral
Formula: C₁₆H₁₃FN₄S

SMILES:

Sc1nnc(n1\N=C\c1ccc(F)cc1)-c1cc(ccc1)C

InChI:

InChI=1/C16H13FN4S/c1-11-3-2-4-13(9-11)15-19-20-16(22)21(15)18-10-12-5-7-14(17)8-6-12/h2-10H,1H3,(H,20,22)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2666 kcal/mol

Physical Properties
Molecular Weight: 312.372 g/mol	logS: -6.95881	SlogP: 3.56352	Reactive groups: 0

Topological Properties
Globularity: 0.0761785	Sterimol/B1: 3.33008	Sterimol/B2: 3.73544	Sterimol/B3: 3.95674
Sterimol/B4: 8.1081	Sterimol/L: 14.8473

Surface and Volume Properties
Accessible surface: 546.285	Positive charged surface: 260.296	Negative charged surface: 285.99	Volume: 286.375
Hydrophobic surface: 436.92	Hydrophilic surface: 109.365

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.