MMsINC Database Search


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MMsINC code: MMs01386822

Type: Tautomer
Formula: C₁₇H₂₀N₄S

SMILES:

s1cc(c2c1ncnc2NCCN(C)C)-c1ccc(cc1)C

InChI:

InChI=1/C17H20N4S/c1-12-4-6-13(7-5-12)14-10-22-17-15(14)16(19-11-20-17)18-8-9-21(2)3/h4-7,10-11H,8-9H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.606 kcal/mol

Physical Properties
Molecular Weight: 312.441 g/mol	logS: -5.45858	SlogP: 3.64022	Reactive groups: 0

Topological Properties
Globularity: 0.0914516	Sterimol/B1: 2.3174	Sterimol/B2: 3.30201	Sterimol/B3: 3.32983
Sterimol/B4: 11.164	Sterimol/L: 14.3391

Surface and Volume Properties
Accessible surface: 548.588	Positive charged surface: 380.933	Negative charged surface: 163.417	Volume: 306.625
Hydrophobic surface: 468.891	Hydrophilic surface: 79.697

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

search links for this molecule:

Parent related molecule:

MMs01386821
ENAMINE-ZINC03346730