MMsINC Database Search


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MMsINC code: MMs03051648

Type: Neutral
Formula: C₁₁H₁₂N₄S

SMILES:

s1cc(cc1-c1nc(nc2NCCc12)N)C

InChI:

InChI=1/C11H12N4S/c1-6-4-8(16-5-6)9-7-2-3-13-10(7)15-11(12)14-9/h4-5H,2-3H2,1H3,(H3,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.28884 kcal/mol

Physical Properties
Molecular Weight: 232.311 g/mol	logS: -3.08015	SlogP: 2.06369	Reactive groups: 0

Topological Properties
Globularity: 0.0382753	Sterimol/B1: 2.39164	Sterimol/B2: 3.6965	Sterimol/B3: 4.45304
Sterimol/B4: 5.35439	Sterimol/L: 12.7105

Surface and Volume Properties
Accessible surface: 440.791	Positive charged surface: 294.922	Negative charged surface: 145.87	Volume: 215.5
Hydrophobic surface: 270.682	Hydrophilic surface: 170.109

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

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Ions/Tautomers related molecules: no related molecules available.