MMsINC Database Search


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MMsINC code: MMs00111681

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O(C)c1cc2c([nH]cc2CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1251 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -4.49089	SlogP: 3.05717	Reactive groups: 0

Topological Properties
Globularity: 0.0467463	Sterimol/B1: 2.55941	Sterimol/B2: 3.49889	Sterimol/B3: 4.19
Sterimol/B4: 8.50157	Sterimol/L: 18.522

Surface and Volume Properties
Accessible surface: 601.847	Positive charged surface: 337.911	Negative charged surface: 258.377	Volume: 312.875
Hydrophobic surface: 417.284	Hydrophilic surface: 184.563

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.