MMsINC Database Search


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MMsINC code: MMs00099494

Type: Neutral
Formula: C₁₄H₁₃N₃OS

SMILES:

s1c2ncnc(Nc3cc(O)ccc3)c2c(C)c1C

InChI:

InChI=1/C14H13N3OS/c1-8-9(2)19-14-12(8)13(15-7-16-14)17-10-4-3-5-11(18)6-10/h3-7,18H,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.23 kcal/mol

Physical Properties
Molecular Weight: 271.344 g/mol	logS: -4.59616	SlogP: 3.75734	Reactive groups: 0

Topological Properties
Globularity: 0.0297638	Sterimol/B1: 2.47113	Sterimol/B2: 2.6041	Sterimol/B3: 2.87966
Sterimol/B4: 7.27484	Sterimol/L: 14.5443

Surface and Volume Properties
Accessible surface: 478.21	Positive charged surface: 275.24	Negative charged surface: 197.531	Volume: 249.75
Hydrophobic surface: 358.591	Hydrophilic surface: 119.619

Pharmacophoric Properties
Hydrogen bond donors: 2	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.