MMsINC Database Search


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MMsINC code: MMs00063593

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O=C1N(CC(C1)C(=O)Nc1cc([N+](=O)[O-])ccc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9224 kcal/mol

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

Topological Properties
Globularity: 0.0193267	Sterimol/B1: 2.39435	Sterimol/B2: 3.7536	Sterimol/B3: 4.24012
Sterimol/B4: 5.68955	Sterimol/L: 18.2466

Surface and Volume Properties
Accessible surface: 586.531	Positive charged surface: 309.477	Negative charged surface: 277.054	Volume: 308.5
Hydrophobic surface: 432.028	Hydrophilic surface: 154.503

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.