MMsINC Database Search


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MMsINC code: MMs02562265

Type: Neutral
Formula: C₁₂H₁₅N₅S

SMILES:

Sc1nnc(n1\N=C\c1cccnc1)CCCC

InChI:

InChI=1/C12H15N5S/c1-2-3-6-11-15-16-12(18)17(11)14-9-10-5-4-7-13-8-10/h4-5,7-9H,2-3,6H2,1H3,(H,16,18)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0908 kcal/mol

Physical Properties
Molecular Weight: 261.353 g/mol	logS: -3.47061	SlogP: 2.18657	Reactive groups: 0

Topological Properties
Globularity: 0.121353	Sterimol/B1: 2.39254	Sterimol/B2: 2.95832	Sterimol/B3: 3.8181
Sterimol/B4: 9.37997	Sterimol/L: 12.3803

Surface and Volume Properties
Accessible surface: 510.627	Positive charged surface: 323.831	Negative charged surface: 186.796	Volume: 252.25
Hydrophobic surface: 357.04	Hydrophilic surface: 153.587

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.