MMsINC Database Search


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MMsINC code: MMs00295575

Type: Neutral
Formula: C₁₂H₁₇N₃O₄

SMILES:

O1CCN(CC1)c1cc(NCCO)c([N+](=O)[O-])cc1

InChI:

InChI=1/C12H17N3O4/c16-6-3-13-11-9-10(1-2-12(11)15(17)18)14-4-7-19-8-5-14/h1-2,9,13,16H,3-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.074 kcal/mol

Physical Properties
Molecular Weight: 267.285 g/mol	logS: -1.98792	SlogP: 0.8356	Reactive groups: 0

Topological Properties
Globularity: 0.0486463	Sterimol/B1: 2.93756	Sterimol/B2: 3.19836	Sterimol/B3: 3.7093
Sterimol/B4: 6.26754	Sterimol/L: 13.9445

Surface and Volume Properties
Accessible surface: 477.946	Positive charged surface: 334.599	Negative charged surface: 143.348	Volume: 242.625
Hydrophobic surface: 317.675	Hydrophilic surface: 160.271

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.