MMsINC Database Search


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MMsINC code: MMs02100844

Type: Neutral
Formula: C₁₅H₁₇N₅S

SMILES:

S(C)c1nc(NC(C)C)c2c(n1)n(nc2)-c1ccccc1

InChI:

InChI=1/C15H17N5S/c1-10(2)17-13-12-9-16-20(11-7-5-4-6-8-11)14(12)19-15(18-13)21-3/h4-10H,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3168 kcal/mol

Physical Properties
Molecular Weight: 299.402 g/mol	logS: -5.43811	SlogP: 3.3577	Reactive groups: 0

Topological Properties
Globularity: 0.0406807	Sterimol/B1: 2.18392	Sterimol/B2: 4.34605	Sterimol/B3: 4.57821
Sterimol/B4: 6.11509	Sterimol/L: 15.9054

Surface and Volume Properties
Accessible surface: 542.539	Positive charged surface: 321.71	Negative charged surface: 215.341	Volume: 289.25
Hydrophobic surface: 412.156	Hydrophilic surface: 130.383

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.