MMsINC Database Search


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MMsINC code: MMs02712917

Type: Neutral
Formula: C₁₆H₁₇N₃O₄

SMILES:

O(CC)c1ccc(NC(=O)Nc2cc([N+](=O)[O-])c(cc2)C)cc1

InChI:

InChI=1/C16H17N3O4/c1-3-23-14-8-6-12(7-9-14)17-16(20)18-13-5-4-11(2)15(10-13)19(21)22/h4-10H,3H2,1-2H3,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7191 kcal/mol

Physical Properties
Molecular Weight: 315.329 g/mol	logS: -4.58034	SlogP: 3.94592	Reactive groups: 0

Topological Properties
Globularity: 0.0277692	Sterimol/B1: 3.17106	Sterimol/B2: 3.18861	Sterimol/B3: 3.50348
Sterimol/B4: 4.87733	Sterimol/L: 19.5642

Surface and Volume Properties
Accessible surface: 570.077	Positive charged surface: 327.914	Negative charged surface: 242.164	Volume: 289.625
Hydrophobic surface: 406.916	Hydrophilic surface: 163.161

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.