MMsINC Database Search


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MMsINC code: MMs02157798

Type: Neutral
Formula: C₁₆H₁₅N₅S

SMILES:

s1nc(nc1Nc1ccccc1)-c1cnc(nc1C)C1CC1

InChI:

InChI=1/C16H15N5S/c1-10-13(9-17-14(18-10)11-7-8-11)15-20-16(22-21-15)19-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6911 kcal/mol

Physical Properties
Molecular Weight: 309.397 g/mol	logS: -5.13911	SlogP: 3.92452	Reactive groups: 0

Topological Properties
Globularity: 0.0446806	Sterimol/B1: 2.15567	Sterimol/B2: 2.85573	Sterimol/B3: 4.43395
Sterimol/B4: 6.13055	Sterimol/L: 18.2881

Surface and Volume Properties
Accessible surface: 559.182	Positive charged surface: 375.942	Negative charged surface: 183.239	Volume: 292
Hydrophobic surface: 438.292	Hydrophilic surface: 120.89

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.