MMsINC Database Search


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MMsINC code: MMs00790792

Type: Neutral
Formula: C₁₅H₁₉N₃O₄

SMILES:

O(\N=C(\N)/c1cc([N+](=O)[O-])ccc1)C(=O)CC1CCCCC1

InChI:

InChI=1/C15H19N3O4/c16-15(12-7-4-8-13(10-12)18(20)21)17-22-14(19)9-11-5-2-1-3-6-11/h4,7-8,10-11H,1-3,5-6,9H2,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7093 kcal/mol

Physical Properties
Molecular Weight: 305.334 g/mol	logS: -5.63375	SlogP: 2.7287	Reactive groups: 0

Topological Properties
Globularity: 0.0221807	Sterimol/B1: 2.54247	Sterimol/B2: 2.71743	Sterimol/B3: 3.56614
Sterimol/B4: 6.30281	Sterimol/L: 18.4814

Surface and Volume Properties
Accessible surface: 554.765	Positive charged surface: 336.583	Negative charged surface: 218.182	Volume: 281
Hydrophobic surface: 377.577	Hydrophilic surface: 177.188

Pharmacophoric Properties
Hydrogen bond donors: 1	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.