MMsINC Database Search


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MMsINC code: MMs02767604

Type: Neutral
Formula: C₁₁H₁₀N₄S

SMILES:

s1ccnc1NCn1c2c(nc1)cccc2

InChI:

InChI=1/C11H10N4S/c1-2-4-10-9(3-1)13-7-15(10)8-14-11-12-5-6-16-11/h1-7H,8H2,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5353 kcal/mol

Physical Properties
Molecular Weight: 230.295 g/mol	logS: -2.46626	SlogP: 2.8288	Reactive groups: 0

Topological Properties
Globularity: 0.0532913	Sterimol/B1: 2.87514	Sterimol/B2: 3.22637	Sterimol/B3: 3.52303
Sterimol/B4: 5.90094	Sterimol/L: 14.0796

Surface and Volume Properties
Accessible surface: 439.866	Positive charged surface: 261.291	Negative charged surface: 178.575	Volume: 212
Hydrophobic surface: 361.04	Hydrophilic surface: 78.826

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.