MMsINC Database Search


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MMsINC code: MMs02128905

Type: Neutral
Formula: C₁₃H₁₅N₃S

SMILES:

S=C(Nc1cc2c([nH]cc2)cc1)NCC1CC1

InChI:

InChI=1/C13H15N3S/c17-13(15-8-9-1-2-9)16-11-3-4-12-10(7-11)5-6-14-12/h3-7,9,14H,1-2,8H2,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1109 kcal/mol

Physical Properties
Molecular Weight: 245.35 g/mol	logS: -3.56344	SlogP: 2.8643	Reactive groups: 0

Topological Properties
Globularity: 0.0260386	Sterimol/B1: 2.55009	Sterimol/B2: 3.04955	Sterimol/B3: 3.89322
Sterimol/B4: 4.90176	Sterimol/L: 16.6894

Surface and Volume Properties
Accessible surface: 487.269	Positive charged surface: 289.651	Negative charged surface: 191.672	Volume: 240.875
Hydrophobic surface: 301.265	Hydrophilic surface: 186.004

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.