MMsINC Database Search


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MMsINC code: MMs02054787

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O=C1N(CC(NC(=O)Cc2ccc([N+](=O)[O-])cc2)C1)c1ccccc1

InChI:

InChI=1/C18H17N3O4/c22-17(10-13-6-8-16(9-7-13)21(24)25)19-14-11-18(23)20(12-14)15-4-2-1-3-5-15/h1-9,14H,10-12H2,(H,19,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5567 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -4.30391	SlogP: 2.05897	Reactive groups: 0

Topological Properties
Globularity: 0.0336765	Sterimol/B1: 3.26507	Sterimol/B2: 3.50201	Sterimol/B3: 4.20182
Sterimol/B4: 4.95254	Sterimol/L: 19.883

Surface and Volume Properties
Accessible surface: 593.835	Positive charged surface: 320.82	Negative charged surface: 273.015	Volume: 310.125
Hydrophobic surface: 437.689	Hydrophilic surface: 156.146

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.