MMsINC Database Search


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MMsINC code: MMs02379050

Type: Tautomer
Formula: C₁₃H₁₂N₄S

SMILES:

S=C(N)c1ccc(cc1)C1Nc2cccnc2N1

InChI:

InChI=1/C13H12N4S/c14-11(18)8-3-5-9(6-4-8)12-16-10-2-1-7-15-13(10)17-12/h1-7,12,16H,(H2,14,18)(H,15,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8605 kcal/mol

Physical Properties
Molecular Weight: 256.333 g/mol	logS: -3.1339	SlogP: 2.3475	Reactive groups: 0

Topological Properties
Globularity: 0.0784428	Sterimol/B1: 3.23847	Sterimol/B2: 3.29973	Sterimol/B3: 4.38934
Sterimol/B4: 5.01783	Sterimol/L: 14.565

Surface and Volume Properties
Accessible surface: 470.642	Positive charged surface: 278.395	Negative charged surface: 192.247	Volume: 238.875
Hydrophobic surface: 272.855	Hydrophilic surface: 197.787

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02379049
NCID-ZINC02041523