MMsINC Database Search


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MMsINC code: MMs00096120

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O=C(N(CC)c1ccccc1)\C=C\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H16N2O3/c1-2-18(15-8-4-3-5-9-15)17(20)12-11-14-7-6-10-16(13-14)19(21)22/h3-13H,2H2,1H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8253 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -4.87214	SlogP: 3.6611	Reactive groups: 0

Topological Properties
Globularity: 0.0428497	Sterimol/B1: 2.21105	Sterimol/B2: 2.56061	Sterimol/B3: 4.53234
Sterimol/B4: 6.94518	Sterimol/L: 17.6814

Surface and Volume Properties
Accessible surface: 541.028	Positive charged surface: 262.255	Negative charged surface: 278.773	Volume: 286.625
Hydrophobic surface: 413.565	Hydrophilic surface: 127.463

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.