MMsINC Database Search


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MMsINC code: MMs01237460

Type: Neutral
Formula: C₁₅H₁₄N₄S

SMILES:

s1c2CCCc2c2c1ncnc2NCc1cccnc1

InChI:

InChI=1/C15H14N4S/c1-4-11-12(5-1)20-15-13(11)14(18-9-19-15)17-8-10-3-2-6-16-7-10/h2-3,6-7,9H,1,4-5,8H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3217 kcal/mol

Physical Properties
Molecular Weight: 282.371 g/mol	logS: -3.74374	SlogP: 3.45344	Reactive groups: 0

Topological Properties
Globularity: 0.0802941	Sterimol/B1: 2.5207	Sterimol/B2: 4.03828	Sterimol/B3: 4.71427
Sterimol/B4: 7.4105	Sterimol/L: 13.6828

Surface and Volume Properties
Accessible surface: 506.599	Positive charged surface: 355.105	Negative charged surface: 146.201	Volume: 265.375
Hydrophobic surface: 410.255	Hydrophilic surface: 96.344

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.