MMsINC Database Search


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MMsINC code: MMs02668330

Type: Neutral
Formula: C₉H₁₃N₃S

SMILES:

S=C(Nc1nccc(c1)C)NCC

InChI:

InChI=1/C9H13N3S/c1-3-10-9(13)12-8-6-7(2)4-5-11-8/h4-6H,3H2,1-2H3,(H2,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0706 kcal/mol

Physical Properties
Molecular Weight: 195.29 g/mol	logS: -2.49908	SlogP: 1.69632	Reactive groups: 0

Topological Properties
Globularity: 0.014865	Sterimol/B1: 2.48216	Sterimol/B2: 2.51649	Sterimol/B3: 3.03667
Sterimol/B4: 4.91582	Sterimol/L: 14.3407

Surface and Volume Properties
Accessible surface: 419.907	Positive charged surface: 286.404	Negative charged surface: 133.503	Volume: 194.125
Hydrophobic surface: 290.847	Hydrophilic surface: 129.06

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.