MMsINC Database Search


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MMsINC code: MMs00291461

Type: Ionized
Formula: C₁₄H₁₆N₃O₅-

SMILES:

O=C(N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)CCC(=O)[O-]

InChI:

InChI=1/C14H17N3O5/c18-13(5-6-14(19)20)16-9-7-15(8-10-16)11-1-3-12(4-2-11)17(21)22/h1-4H,5-10H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6944 kcal/mol

Physical Properties
Molecular Weight: 306.298 g/mol	logS: -2.33807	SlogP: -0.2265	Reactive groups: 0

Topological Properties
Globularity: 0.0322268	Sterimol/B1: 2.80488	Sterimol/B2: 3.09687	Sterimol/B3: 3.45384
Sterimol/B4: 5.1436	Sterimol/L: 18.6833

Surface and Volume Properties
Accessible surface: 535.284	Positive charged surface: 298.802	Negative charged surface: 236.483	Volume: 274.375
Hydrophobic surface: 311.037	Hydrophilic surface: 224.247

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00291460
ASINEX-ZINC03880210