MMsINC Database Search


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MMsINC code: MMs00614354

Type: Neutral
Formula: C₁₃H₁₅N₃O₄

SMILES:

O=C(N1CCC(CC1)C(=O)N)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H15N3O4/c14-12(17)9-5-7-15(8-6-9)13(18)10-1-3-11(4-2-10)16(19)20/h1-4,9H,5-8H2,(H2,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5436 kcal/mol

Physical Properties
Molecular Weight: 277.28 g/mol	logS: -2.80267	SlogP: 0.9323	Reactive groups: 0

Topological Properties
Globularity: 0.105707	Sterimol/B1: 2.36556	Sterimol/B2: 4.22845	Sterimol/B3: 4.63066
Sterimol/B4: 4.6406	Sterimol/L: 14.2604

Surface and Volume Properties
Accessible surface: 475.305	Positive charged surface: 267.884	Negative charged surface: 207.421	Volume: 245.375
Hydrophobic surface: 262.905	Hydrophilic surface: 212.4

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.