MMsINC Database Search


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MMsINC code: MMs02317531

Type: Neutral
Formula: C₁₅H₁₈N₆S

SMILES:

S(Cc1ncccc1)c1nc(nc2n(cnc12)CC(C)C)N

InChI:

InChI=1/C15H18N6S/c1-10(2)7-21-9-18-12-13(21)19-15(16)20-14(12)22-8-11-5-3-4-6-17-11/h3-6,9-10H,7-8H2,1-2H3,(H2,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0267 kcal/mol

Physical Properties
Molecular Weight: 314.417 g/mol	logS: -4.41466	SlogP: 3.2846	Reactive groups: 0

Topological Properties
Globularity: 0.050254	Sterimol/B1: 3.38269	Sterimol/B2: 3.84856	Sterimol/B3: 4.28899
Sterimol/B4: 5.63758	Sterimol/L: 18.0899

Surface and Volume Properties
Accessible surface: 564.591	Positive charged surface: 405.479	Negative charged surface: 159.112	Volume: 297.125
Hydrophobic surface: 370.116	Hydrophilic surface: 194.475

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.