MMsINC Database Search


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MMsINC code: MMs00550423

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccc(cc1)C

InChI:

InChI=1/C18H17N3O4/c1-12-2-6-15(7-3-12)20-11-13(10-17(20)22)18(23)19-14-4-8-16(9-5-14)21(24)25/h2-9,13H,10-11H2,1H3,(H,19,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8406 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -4.5288	SlogP: 2.89482	Reactive groups: 0

Topological Properties
Globularity: 0.0206984	Sterimol/B1: 2.65857	Sterimol/B2: 3.18674	Sterimol/B3: 3.85141
Sterimol/B4: 5.55239	Sterimol/L: 19.7807

Surface and Volume Properties
Accessible surface: 586.256	Positive charged surface: 308.785	Negative charged surface: 277.471	Volume: 310.5
Hydrophobic surface: 432.622	Hydrophilic surface: 153.634

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.