MMsINC Database Search


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MMsINC code: MMs01740702

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

O=C(Nc1c(cccc1C)C)C(NC=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H17N3O4/c1-11-5-3-6-12(2)15(11)19-17(22)16(18-10-21)13-7-4-8-14(9-13)20(23)24/h3-10,16H,1-2H3,(H,18,21)(H,19,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.353 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -4.53489	SlogP: 2.73294	Reactive groups: 0

Topological Properties
Globularity: 0.173253	Sterimol/B1: 3.51999	Sterimol/B2: 4.14112	Sterimol/B3: 4.96252
Sterimol/B4: 7.18427	Sterimol/L: 13.6315

Surface and Volume Properties
Accessible surface: 551.858	Positive charged surface: 297.77	Negative charged surface: 254.088	Volume: 301.875
Hydrophobic surface: 376.979	Hydrophilic surface: 174.879

Pharmacophoric Properties
Hydrogen bond donors: 2	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.