MMsINC Database Search


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MMsINC code: MMs00737138

Type: Neutral
Formula: C₁₁H₁₅N₃S

SMILES:

S=C1NC(NN1c1ccccc1)CCC

InChI:

InChI=1/C11H15N3S/c1-2-6-10-12-11(15)14(13-10)9-7-4-3-5-8-9/h3-5,7-8,10,13H,2,6H2,1H3,(H,12,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9959 kcal/mol

Physical Properties
Molecular Weight: 221.328 g/mol	logS: -3.3099	SlogP: 2.0119	Reactive groups: 0

Topological Properties
Globularity: 0.0512891	Sterimol/B1: 3.39599	Sterimol/B2: 3.42997	Sterimol/B3: 3.72858
Sterimol/B4: 5.51389	Sterimol/L: 14.6149

Surface and Volume Properties
Accessible surface: 448.79	Positive charged surface: 274.294	Negative charged surface: 174.496	Volume: 219.5
Hydrophobic surface: 314.683	Hydrophilic surface: 134.107

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.