MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02128653

Type: Neutral
Formula: C₁₄H₁₅N₃S

SMILES:

S=C(Nc1cc(ccc1)C)NCc1ccncc1

InChI:

InChI=1/C14H15N3S/c1-11-3-2-4-13(9-11)17-14(18)16-10-12-5-7-15-8-6-12/h2-9H,10H2,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9781 kcal/mol

Physical Properties
Molecular Weight: 257.361 g/mol	logS: -3.62851	SlogP: 3.14302	Reactive groups: 0

Topological Properties
Globularity: 0.0419189	Sterimol/B1: 2.23173	Sterimol/B2: 3.49405	Sterimol/B3: 3.62954
Sterimol/B4: 6.33644	Sterimol/L: 15.6041

Surface and Volume Properties
Accessible surface: 503.523	Positive charged surface: 326.311	Negative charged surface: 177.213	Volume: 254
Hydrophobic surface: 396.159	Hydrophilic surface: 107.364

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.