MMsINC Database Search


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MMsINC code: MMs00601062

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

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

InChI:

InChI=1/C15H16N2O3/c1-3-10-16(11-4-2)15(18)9-8-13-6-5-7-14(12-13)17(19)20/h3-9,12H,1-2,10-11H2/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7788 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -3.71353	SlogP: 2.8086	Reactive groups: 0

Topological Properties
Globularity: 0.0487955	Sterimol/B1: 2.21216	Sterimol/B2: 2.27728	Sterimol/B3: 3.89259
Sterimol/B4: 7.73576	Sterimol/L: 15.7402

Surface and Volume Properties
Accessible surface: 517.639	Positive charged surface: 249.567	Negative charged surface: 268.072	Volume: 269.25
Hydrophobic surface: 305.212	Hydrophilic surface: 212.427

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.