MMsINC Database Search


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MMsINC code: MMs01687224

Type: Neutral
Formula: C₁₂H₁₅N₃O₃

SMILES:

O=C(NCC)c1cc([N+](=O)[O-])c(NC2CC2)cc1

InChI:

InChI=1/C12H15N3O3/c1-2-13-12(16)8-3-6-10(14-9-4-5-9)11(7-8)15(17)18/h3,6-7,9,14H,2,4-5H2,1H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6274 kcal/mol

Physical Properties
Molecular Weight: 249.27 g/mol	logS: -2.99729	SlogP: 1.9188	Reactive groups: 0

Topological Properties
Globularity: 0.0230163	Sterimol/B1: 2.56801	Sterimol/B2: 2.8376	Sterimol/B3: 2.96845
Sterimol/B4: 7.19579	Sterimol/L: 15.0838

Surface and Volume Properties
Accessible surface: 484.567	Positive charged surface: 278.669	Negative charged surface: 205.897	Volume: 234.375
Hydrophobic surface: 301.273	Hydrophilic surface: 183.294

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.