MMsINC Database Search


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MMsINC code: MMs01272709

Type: Neutral
Formula: C₁₄H₁₃N₃S

SMILES:

s1c2ncnc(NCC)c2cc1-c1ccccc1

InChI:

InChI=1/C14H13N3S/c1-2-15-13-11-8-12(10-6-4-3-5-7-10)18-14(11)17-9-16-13/h3-9H,2H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7589 kcal/mol

Physical Properties
Molecular Weight: 255.345 g/mol	logS: -5.38278	SlogP: 3.7901	Reactive groups: 0

Topological Properties
Globularity: 0.00787285	Sterimol/B1: 2.0969	Sterimol/B2: 2.3754	Sterimol/B3: 2.37627
Sterimol/B4: 7.65164	Sterimol/L: 14.5471

Surface and Volume Properties
Accessible surface: 482.28	Positive charged surface: 284.786	Negative charged surface: 191.236	Volume: 246.25
Hydrophobic surface: 368.77	Hydrophilic surface: 113.51

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.