MMsINC Database Search


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MMsINC code: MMs03899583

Type: Neutral
Formula: C₁₈H₁₇N₅S

SMILES:

s1c2ncnc(N(Cc3nccn3C)C)c2cc1-c1ccccc1

InChI:

InChI=1/C18H17N5S/c1-22-9-8-19-16(22)11-23(2)17-14-10-15(13-6-4-3-5-7-13)24-18(14)21-12-20-17/h3-10,12H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.66 kcal/mol

Physical Properties
Molecular Weight: 335.435 g/mol	logS: -5.28447	SlogP: 4.3538	Reactive groups: 0

Topological Properties
Globularity: 0.0772513	Sterimol/B1: 2.07853	Sterimol/B2: 4.40378	Sterimol/B3: 5.98632
Sterimol/B4: 6.93879	Sterimol/L: 15.7134

Surface and Volume Properties
Accessible surface: 581.967	Positive charged surface: 382.366	Negative charged surface: 195.385	Volume: 319.125
Hydrophobic surface: 479.428	Hydrophilic surface: 102.539

Pharmacophoric Properties
Hydrogen bond donors: 0	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.