MMsINC Database Search


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MMsINC code: MMs01897618

Type: Neutral
Formula: C₁₇H₁₉N₃S

SMILES:

S=C(\N=C(\NCc1ccccc1)/c1ccccc1)N(C)C

InChI:

InChI=1/C17H19N3S/c1-20(2)17(21)19-16(15-11-7-4-8-12-15)18-13-14-9-5-3-6-10-14/h3-12H,13H2,1-2H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.973 kcal/mol

Physical Properties
Molecular Weight: 297.426 g/mol	logS: -4.98812	SlogP: 3.3359	Reactive groups: 0

Topological Properties
Globularity: 0.0882576	Sterimol/B1: 3.30108	Sterimol/B2: 3.82075	Sterimol/B3: 4.37932
Sterimol/B4: 8.09047	Sterimol/L: 14.9182

Surface and Volume Properties
Accessible surface: 558.81	Positive charged surface: 356.734	Negative charged surface: 202.076	Volume: 300.625
Hydrophobic surface: 491.159	Hydrophilic surface: 67.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.