MMsINC Database Search


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MMsINC code: MMs00348282

Type: Neutral
Formula: C₁₄H₁₅N₃O₃

SMILES:

O(CCNc1ncccc1[N+](=O)[O-])c1cc(ccc1)C

InChI:

InChI=1/C14H15N3O3/c1-11-4-2-5-12(10-11)20-9-8-16-14-13(17(18)19)6-3-7-15-14/h2-7,10H,8-9H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1087 kcal/mol

Physical Properties
Molecular Weight: 273.292 g/mol	logS: -3.34333	SlogP: 2.78912	Reactive groups: 0

Topological Properties
Globularity: 0.0530197	Sterimol/B1: 2.38053	Sterimol/B2: 2.42788	Sterimol/B3: 4.82681
Sterimol/B4: 5.94557	Sterimol/L: 16.0441

Surface and Volume Properties
Accessible surface: 523.604	Positive charged surface: 318.993	Negative charged surface: 204.611	Volume: 256.375
Hydrophobic surface: 421.764	Hydrophilic surface: 101.84

Pharmacophoric Properties
Hydrogen bond donors: 1	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.