MMsINC Database Search


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MMsINC code: MMs00713153

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

O=C(N\C(=C\c1cc([N+](=O)[O-])ccc1)\C(=O)NC(C)C)C

InChI:

InChI=1/C14H17N3O4/c1-9(2)15-14(19)13(16-10(3)18)8-11-5-4-6-12(7-11)17(20)21/h4-9H,1-3H3,(H,15,19)(H,16,18)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.152 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -3.72696	SlogP: 1.5964	Reactive groups: 0

Topological Properties
Globularity: 0.0361119	Sterimol/B1: 2.37157	Sterimol/B2: 2.95697	Sterimol/B3: 3.94882
Sterimol/B4: 7.13166	Sterimol/L: 16.168

Surface and Volume Properties
Accessible surface: 519.322	Positive charged surface: 270.142	Negative charged surface: 249.181	Volume: 271.75
Hydrophobic surface: 333.362	Hydrophilic surface: 185.96

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.