MMsINC Database Search


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MMsINC code: MMs00291161

Type: Neutral
Formula: C₁₂H₁₇N₃O₂

SMILES:

O=[N+]([O-])c1ccccc1N1CC(NC(C1)C)C

InChI:

InChI=1/C12H17N3O2/c1-9-7-14(8-10(2)13-9)11-5-3-4-6-12(11)15(16)17/h3-6,9-10,13H,7-8H2,1-2H3/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.629 kcal/mol

Physical Properties
Molecular Weight: 235.287 g/mol	logS: -2.67272	SlogP: 1.7814	Reactive groups: 0

Topological Properties
Globularity: 0.241723	Sterimol/B1: 2.36172	Sterimol/B2: 4.18601	Sterimol/B3: 5.09681
Sterimol/B4: 7.28898	Sterimol/L: 11.9216

Surface and Volume Properties
Accessible surface: 442.456	Positive charged surface: 274.56	Negative charged surface: 167.896	Volume: 228.75
Hydrophobic surface: 312.819	Hydrophilic surface: 129.637

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

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

MMs00291162
ASINEX-ZINC03877872