MMsINC Database Search


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MMsINC code: MMs00583334

Type: Neutral
Formula: C₁₄H₁₀FN₅S

SMILES:

Sc1nnc(n1\N=C\c1cc(F)ccc1)-c1ccncc1

InChI:

InChI=1/C14H10FN5S/c15-12-3-1-2-10(8-12)9-17-20-13(18-19-14(20)21)11-4-6-16-7-5-11/h1-9H,(H,19,21)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3591 kcal/mol

Physical Properties
Molecular Weight: 299.333 g/mol	logS: -5.22675	SlogP: 2.6501	Reactive groups: 0

Topological Properties
Globularity: 0.0999868	Sterimol/B1: 2.71482	Sterimol/B2: 4.36201	Sterimol/B3: 5.10533
Sterimol/B4: 7.14326	Sterimol/L: 13.6012

Surface and Volume Properties
Accessible surface: 506.677	Positive charged surface: 260.921	Negative charged surface: 245.756	Volume: 262.875
Hydrophobic surface: 379.154	Hydrophilic surface: 127.523

Pharmacophoric Properties
Hydrogen bond donors: 0	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.