MMsINC Database Search


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MMsINC code: MMs00499600

Type: Neutral
Formula: C₁₆H₁₇N₃S

SMILES:

S=C(NC1CCCc2c1cccc2)Nc1cccnc1

InChI:

InChI=1/C16H17N3S/c20-16(18-13-7-4-10-17-11-13)19-15-9-3-6-12-5-1-2-8-14(12)15/h1-2,4-5,7-8,10-11,15H,3,6,9H2,(H2,18,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.24 kcal/mol

Physical Properties
Molecular Weight: 283.399 g/mol	logS: -4.05545	SlogP: 3.54107	Reactive groups: 0

Topological Properties
Globularity: 0.0416178	Sterimol/B1: 2.48313	Sterimol/B2: 2.50839	Sterimol/B3: 4.22311
Sterimol/B4: 7.47176	Sterimol/L: 14.8034

Surface and Volume Properties
Accessible surface: 500.953	Positive charged surface: 323.685	Negative charged surface: 177.268	Volume: 275.5
Hydrophobic surface: 405.073	Hydrophilic surface: 95.88

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.