MMsINC Database Search


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MMsINC code: MMs01746514

Type: Neutral
Formula: C₁₄H₁₂FN₅S

SMILES:

S(Cc1cc(F)ccc1)c1nnc(n1N)-c1ncccc1

InChI:

InChI=1/C14H12FN5S/c15-11-5-3-4-10(8-11)9-21-14-19-18-13(20(14)16)12-6-1-2-7-17-12/h1-8H,9,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2719 kcal/mol

Physical Properties
Molecular Weight: 301.349 g/mol	logS: -5.04565	SlogP: 2.7517	Reactive groups: 0

Topological Properties
Globularity: 0.0395806	Sterimol/B1: 2.69212	Sterimol/B2: 3.63182	Sterimol/B3: 3.85977
Sterimol/B4: 5.0446	Sterimol/L: 18.1428

Surface and Volume Properties
Accessible surface: 531.031	Positive charged surface: 303.36	Negative charged surface: 227.672	Volume: 267.25
Hydrophobic surface: 390.823	Hydrophilic surface: 140.208

Pharmacophoric Properties
Hydrogen bond donors: 1	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.