MMsINC Database Search


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MMsINC code: MMs02599448

Type: Neutral
Formula: C₁₂H₁₅N₅S

SMILES:

Sc1nnc(n1\N=C\c1ccncc1)CCCC

InChI:

InChI=1/C12H15N5S/c1-2-3-4-11-15-16-12(18)17(11)14-9-10-5-7-13-8-6-10/h5-9H,2-4H2,1H3,(H,16,18)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0893 kcal/mol

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

Topological Properties
Globularity: 0.142264	Sterimol/B1: 2.3596	Sterimol/B2: 3.10188	Sterimol/B3: 4.15615
Sterimol/B4: 9.02541	Sterimol/L: 11.9804

Surface and Volume Properties
Accessible surface: 510.927	Positive charged surface: 329.202	Negative charged surface: 181.725	Volume: 253
Hydrophobic surface: 357.405	Hydrophilic surface: 153.522

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.