MMsINC Database Search


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MMsINC code: MMs02549662

Type: Neutral
Formula: C₁₃H₁₁N₃S

SMILES:

S(C)c1nc(N)c2c3c(ccc2n1)cccc3

InChI:

InChI=1/C13H11N3S/c1-17-13-15-10-7-6-8-4-2-3-5-9(8)11(10)12(14)16-13/h2-7H,1H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2245 kcal/mol

Physical Properties
Molecular Weight: 241.318 g/mol	logS: -5.66758	SlogP: 3.0871	Reactive groups: 0

Topological Properties
Globularity: 0.0096206	Sterimol/B1: 2.3745	Sterimol/B2: 2.37565	Sterimol/B3: 4.05167
Sterimol/B4: 5.31555	Sterimol/L: 14.2892

Surface and Volume Properties
Accessible surface: 440.753	Positive charged surface: 233.298	Negative charged surface: 190.12	Volume: 225.5
Hydrophobic surface: 300.861	Hydrophilic surface: 139.892

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.