MMsINC Database Search


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MMsINC code: MMs02039836

Type: Neutral
Formula: C₁₁H₁₃N₃S

SMILES:

S(CCN)c1[nH]c(cn1)-c1ccccc1

InChI:

InChI=1/C11H13N3S/c12-6-7-15-11-13-8-10(14-11)9-4-2-1-3-5-9/h1-5,8H,6-7,12H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8347 kcal/mol

Physical Properties
Molecular Weight: 219.312 g/mol	logS: -3.69878	SlogP: 2.1275	Reactive groups: 0

Topological Properties
Globularity: 0.00790677	Sterimol/B1: 2.29243	Sterimol/B2: 2.47981	Sterimol/B3: 3.6065
Sterimol/B4: 3.86629	Sterimol/L: 16.2872

Surface and Volume Properties
Accessible surface: 453.629	Positive charged surface: 293.37	Negative charged surface: 160.259	Volume: 216.375
Hydrophobic surface: 304.69	Hydrophilic surface: 148.939

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02039838
IFLAB-ZINC04315968