MMsINC Database Search


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MMsINC code: MMs00348268

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

O(CCNc1ncccc1[N+](=O)[O-])c1cc(ccc1C)C

InChI:

InChI=1/C15H17N3O3/c1-11-5-6-12(2)14(10-11)21-9-8-17-15-13(18(19)20)4-3-7-16-15/h3-7,10H,8-9H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7712 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -3.5038	SlogP: 3.09754	Reactive groups: 0

Topological Properties
Globularity: 0.0732701	Sterimol/B1: 2.17796	Sterimol/B2: 3.78925	Sterimol/B3: 4.12503
Sterimol/B4: 6.52142	Sterimol/L: 15.9554

Surface and Volume Properties
Accessible surface: 531.906	Positive charged surface: 334.977	Negative charged surface: 196.929	Volume: 272.625
Hydrophobic surface: 439.848	Hydrophilic surface: 92.058

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.