MMsINC Database Search


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MMsINC code: MMs00138455

Type: Neutral
Formula: C₁₆H₁₆N₄S

SMILES:

s1c2CCCCc2c2c1ncnc2NCc1ncccc1

InChI:

InChI=1/C16H16N4S/c1-2-7-13-12(6-1)14-15(19-10-20-16(14)21-13)18-9-11-5-3-4-8-17-11/h3-5,8,10H,1-2,6-7,9H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0755 kcal/mol

Physical Properties
Molecular Weight: 296.398 g/mol	logS: -4.41188	SlogP: 3.84354	Reactive groups: 0

Topological Properties
Globularity: 0.0760322	Sterimol/B1: 2.4022	Sterimol/B2: 3.88474	Sterimol/B3: 4.7491
Sterimol/B4: 7.648	Sterimol/L: 13.5442

Surface and Volume Properties
Accessible surface: 524.894	Positive charged surface: 359.797	Negative charged surface: 159.407	Volume: 278.75
Hydrophobic surface: 431.919	Hydrophilic surface: 92.975

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.