MMsINC Database Search


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MMsINC code: MMs00092186

Type: Neutral
Formula: C₁₆H₁₅N₃O₅

SMILES:

O1C(C)=C(C(OCC)=O)C(C(C#N)=C1N)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H15N3O5/c1-3-23-16(20)13-9(2)24-15(18)12(8-17)14(13)10-4-6-11(7-5-10)19(21)22/h4-7,14H,3,18H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9404 kcal/mol

Physical Properties
Molecular Weight: 329.312 g/mol	logS: -4.60396	SlogP: 2.23958	Reactive groups: 0

Topological Properties
Globularity: 0.244219	Sterimol/B1: 3.74984	Sterimol/B2: 4.26185	Sterimol/B3: 5.41014
Sterimol/B4: 7.69506	Sterimol/L: 13.4388

Surface and Volume Properties
Accessible surface: 549.225	Positive charged surface: 286.601	Negative charged surface: 262.624	Volume: 292
Hydrophobic surface: 296.732	Hydrophilic surface: 252.493

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

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.