MMsINC Database Search


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MMsINC code: MMs03222818

Type: Neutral
Formula: C₉H₁₁N₃O₂S

SMILES:

S=C(Nc1ccc([N+](=O)[O-])cc1)NCC

InChI:

InChI=1/C9H11N3O2S/c1-2-10-9(15)11-7-3-5-8(6-4-7)12(13)14/h3-6H,2H2,1H3,(H2,10,11,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.66 kcal/mol

Physical Properties
Molecular Weight: 225.272 g/mol	logS: -3.76227	SlogP: 1.9011	Reactive groups: 0

Topological Properties
Globularity: 0.0262062	Sterimol/B1: 2.73318	Sterimol/B2: 2.97647	Sterimol/B3: 3.86406
Sterimol/B4: 3.91226	Sterimol/L: 14.9652

Surface and Volume Properties
Accessible surface: 425.977	Positive charged surface: 219.071	Negative charged surface: 206.906	Volume: 197.25
Hydrophobic surface: 230.964	Hydrophilic surface: 195.013

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