MMsINC Database Search


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MMsINC code: MMs02826755

Type: Neutral
Formula: C₁₄H₁₅N₃O₄

SMILES:

O1CCN(CC1)CC(=O)c1c2cc([N+](=O)[O-])ccc2[nH]c1

InChI:

InChI=1/C14H15N3O4/c18-14(9-16-3-5-21-6-4-16)12-8-15-13-2-1-10(17(19)20)7-11(12)13/h1-2,7-8,15H,3-6,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.76 kcal/mol

Physical Properties
Molecular Weight: 289.291 g/mol	logS: -2.95929	SlogP: 1.591	Reactive groups: 0

Topological Properties
Globularity: 0.0338064	Sterimol/B1: 3.08576	Sterimol/B2: 3.2717	Sterimol/B3: 4.91087
Sterimol/B4: 5.15965	Sterimol/L: 15.1714

Surface and Volume Properties
Accessible surface: 503.568	Positive charged surface: 305.692	Negative charged surface: 192.065	Volume: 255
Hydrophobic surface: 337.182	Hydrophilic surface: 166.386

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.