MMsINC Database Search


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MMsINC code: MMs00598619

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

O=C(Nc1c2c(ccc1)cccc2)c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C18H14N2O3/c1-12-11-14(9-10-17(12)20(22)23)18(21)19-16-8-4-6-13-5-2-3-7-15(13)16/h2-11H,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.172 kcal/mol

Physical Properties
Molecular Weight: 306.321 g/mol	logS: -6.18345	SlogP: 4.30872	Reactive groups: 0

Topological Properties
Globularity: 0.0157694	Sterimol/B1: 2.55901	Sterimol/B2: 3.51853	Sterimol/B3: 3.77757
Sterimol/B4: 6.16287	Sterimol/L: 16.3204

Surface and Volume Properties
Accessible surface: 530.284	Positive charged surface: 245.588	Negative charged surface: 274.876	Volume: 285.25
Hydrophobic surface: 426.471	Hydrophilic surface: 103.813

Pharmacophoric Properties
Hydrogen bond donors: 1	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.