MMsINC Database Search


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MMsINC code: MMs00499712

Type: Neutral
Formula: C₁₄H₁₃N₃S

SMILES:

S=C(Nc1cccnc1)N1CCc2c1cccc2

InChI:

InChI=1/C14H13N3S/c18-14(16-12-5-3-8-15-10-12)17-9-7-11-4-1-2-6-13(11)17/h1-6,8,10H,7,9H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6986 kcal/mol

Physical Properties
Molecular Weight: 255.345 g/mol	logS: -3.52537	SlogP: 2.84107	Reactive groups: 0

Topological Properties
Globularity: 0.180485	Sterimol/B1: 2.54008	Sterimol/B2: 3.203	Sterimol/B3: 4.08832
Sterimol/B4: 8.86721	Sterimol/L: 11.9769

Surface and Volume Properties
Accessible surface: 453.594	Positive charged surface: 269.873	Negative charged surface: 183.721	Volume: 241.75
Hydrophobic surface: 352.994	Hydrophilic surface: 100.6

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.