MMsINC Database Search


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MMsINC code: MMs00099613

Type: Neutral
Formula: C₁₇H₁₈N₄S

SMILES:

s1c2CCCCc2c2c1nc(nc2NCc1ncccc1)C

InChI:

InChI=1/C17H18N4S/c1-11-20-16(19-10-12-6-4-5-9-18-12)15-13-7-2-3-8-14(13)22-17(15)21-11/h4-6,9H,2-3,7-8,10H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9291 kcal/mol

Physical Properties
Molecular Weight: 310.425 g/mol	logS: -4.40417	SlogP: 4.15196	Reactive groups: 0

Topological Properties
Globularity: 0.0795153	Sterimol/B1: 1.969	Sterimol/B2: 3.51227	Sterimol/B3: 3.64483
Sterimol/B4: 10.761	Sterimol/L: 13.8377

Surface and Volume Properties
Accessible surface: 556.927	Positive charged surface: 376.173	Negative charged surface: 175.816	Volume: 297.875
Hydrophobic surface: 496.197	Hydrophilic surface: 60.73

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.