MMsINC Database Search


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MMsINC code: MMs03242735

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

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

InChI:

InChI=1/C17H16N2O3/c1-18(2)15-8-3-13(4-9-15)5-12-17(20)14-6-10-16(11-7-14)19(21)22/h3-12H,1-2H3/b12-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.497 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -4.68115	SlogP: 3.5569	Reactive groups: 1

Topological Properties
Globularity: 0.00391287	Sterimol/B1: 2.51319	Sterimol/B2: 2.51423	Sterimol/B3: 4.35966
Sterimol/B4: 4.88542	Sterimol/L: 18.5913

Surface and Volume Properties
Accessible surface: 549.989	Positive charged surface: 292.8	Negative charged surface: 257.189	Volume: 288.125
Hydrophobic surface: 432.299	Hydrophilic surface: 117.69

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.