MMsINC Database Search


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MMsINC code: MMs00594924

Type: Neutral
Formula: C₁₁H₁₅N₃S

SMILES:

S=C1NC(NN1c1ccccc1)(CC)C

InChI:

InChI=1/C11H15N3S/c1-3-11(2)12-10(15)14(13-11)9-7-5-4-6-8-9/h4-8,13H,3H2,1-2H3,(H,12,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9545 kcal/mol

Physical Properties
Molecular Weight: 221.328 g/mol	logS: -3.29712	SlogP: 2.0119	Reactive groups: 0

Topological Properties
Globularity: 0.0994945	Sterimol/B1: 3.43088	Sterimol/B2: 3.69159	Sterimol/B3: 4.39267
Sterimol/B4: 4.95359	Sterimol/L: 13.2599

Surface and Volume Properties
Accessible surface: 434.665	Positive charged surface: 248.713	Negative charged surface: 185.952	Volume: 218.125
Hydrophobic surface: 300.52	Hydrophilic surface: 134.145

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.