MMsINC Database Search


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MMsINC code: MMs02098245

Type: Neutral
Formula: C₁₄H₁₄N₄S

SMILES:

s1cc(c2c1ncnc2NCCc1ncccc1)C

InChI:

InChI=1/C14H14N4S/c1-10-8-19-14-12(10)13(17-9-18-14)16-7-5-11-4-2-3-6-15-11/h2-4,6,8-9H,5,7H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0231 kcal/mol

Physical Properties
Molecular Weight: 270.36 g/mol	logS: -3.54501	SlogP: 3.04929	Reactive groups: 0

Topological Properties
Globularity: 0.0352989	Sterimol/B1: 2.36088	Sterimol/B2: 2.73467	Sterimol/B3: 3.20579
Sterimol/B4: 7.67477	Sterimol/L: 15.9764

Surface and Volume Properties
Accessible surface: 502.479	Positive charged surface: 313.696	Negative charged surface: 183.403	Volume: 254.5
Hydrophobic surface: 414.478	Hydrophilic surface: 88.001

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.