MMsINC Database Search


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MMsINC code: MMs02691477

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

O(\N=C\c1ccc(N(C)C)cc1)C(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H15N3O4/c1-18(2)14-8-6-12(7-9-14)11-17-23-16(20)13-4-3-5-15(10-13)19(21)22/h3-11H,1-2H3/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.397 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -4.39986	SlogP: 2.8517	Reactive groups: 0

Topological Properties
Globularity: 0.00313306	Sterimol/B1: 2.5132	Sterimol/B2: 2.51433	Sterimol/B3: 3.66683
Sterimol/B4: 5.32846	Sterimol/L: 19.6194

Surface and Volume Properties
Accessible surface: 571.808	Positive charged surface: 334.677	Negative charged surface: 237.131	Volume: 288.375
Hydrophobic surface: 422.93	Hydrophilic surface: 148.878

Pharmacophoric Properties
Hydrogen bond donors: 0	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.