MMsINC Database Search


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MMsINC code: MMs00605290

Type: Neutral
Formula: C₁₅H₁₇N₃S

SMILES:

S=C(Nc1cccc(C)c1C)NCc1cccnc1

InChI:

InChI=1/C15H17N3S/c1-11-5-3-7-14(12(11)2)18-15(19)17-10-13-6-4-8-16-9-13/h3-9H,10H2,1-2H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7035 kcal/mol

Physical Properties
Molecular Weight: 271.388 g/mol	logS: -3.78898	SlogP: 3.45144	Reactive groups: 0

Topological Properties
Globularity: 0.0391717	Sterimol/B1: 2.96555	Sterimol/B2: 3.26209	Sterimol/B3: 3.77785
Sterimol/B4: 5.79347	Sterimol/L: 16.5581

Surface and Volume Properties
Accessible surface: 518.041	Positive charged surface: 328.992	Negative charged surface: 189.049	Volume: 272.125
Hydrophobic surface: 418.425	Hydrophilic surface: 99.616

Pharmacophoric Properties
Hydrogen bond donors: 2	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.