MMsINC Database Search


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MMsINC code: MMs02148054

Type: Neutral
Formula: C₁₁H₉N₃S

SMILES:

S1Cc2c(-c3nc(ncc13)N)cccc2

InChI:

InChI=1/C11H9N3S/c12-11-13-5-9-10(14-11)8-4-2-1-3-7(8)6-15-9/h1-5H,6H2,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8247 kcal/mol

Physical Properties
Molecular Weight: 215.28 g/mol	logS: -4.14934	SlogP: 2.5979	Reactive groups: 0

Topological Properties
Globularity: 0.0266112	Sterimol/B1: 2.86338	Sterimol/B2: 2.90508	Sterimol/B3: 3.45557
Sterimol/B4: 5.93085	Sterimol/L: 12.0096

Surface and Volume Properties
Accessible surface: 398.247	Positive charged surface: 245.91	Negative charged surface: 147.615	Volume: 196.75
Hydrophobic surface: 240.245	Hydrophilic surface: 158.002

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.