MMsINC Database Search


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MMsINC code: MMs02143608

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

OC(=O)C(NCc1ccc([N+](=O)[O-])cc1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17N3O4/c22-18(23)17(9-13-11-20-16-4-2-1-3-15(13)16)19-10-12-5-7-14(8-6-12)21(24)25/h1-8,11,17,19-20H,9-10H2,(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1889 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -4.03072	SlogP: 3.12797	Reactive groups: 0

Topological Properties
Globularity: 0.0866301	Sterimol/B1: 2.19343	Sterimol/B2: 4.43436	Sterimol/B3: 5.271
Sterimol/B4: 7.31107	Sterimol/L: 16.0809

Surface and Volume Properties
Accessible surface: 580.923	Positive charged surface: 297.113	Negative charged surface: 280.2	Volume: 310.875
Hydrophobic surface: 367.21	Hydrophilic surface: 213.713

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.