MMsINC Database Search


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MMsINC code: MMs02797580

Type: Neutral
Formula: C₁₅H₁₈N₄S

SMILES:

s1cccc1-c1nn2c(N=C(C=C2N(CC)CC)C)c1

InChI:

InChI=1/C15H18N4S/c1-4-18(5-2)15-9-11(3)16-14-10-12(17-19(14)15)13-7-6-8-20-13/h6-10H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5249 kcal/mol

Physical Properties
Molecular Weight: 286.403 g/mol	logS: -3.8354	SlogP: 3.8578	Reactive groups: 0

Topological Properties
Globularity: 0.0637241	Sterimol/B1: 2.04793	Sterimol/B2: 2.8518	Sterimol/B3: 4.72654
Sterimol/B4: 7.62388	Sterimol/L: 14.6544

Surface and Volume Properties
Accessible surface: 523.46	Positive charged surface: 305.881	Negative charged surface: 217.578	Volume: 280.75
Hydrophobic surface: 438.689	Hydrophilic surface: 84.771

Pharmacophoric Properties
Hydrogen bond donors: 0	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.