MMsINC Database Search


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MMsINC code: MMs00542508

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccc(cc1)C

InChI:

InChI=1/C16H17N3O3/c1-12-2-4-13(5-3-12)16(20)18-11-10-17-14-6-8-15(9-7-14)19(21)22/h2-9,17H,10-11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1734 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -4.38596	SlogP: 2.74512	Reactive groups: 0

Topological Properties
Globularity: 0.00501599	Sterimol/B1: 2.37792	Sterimol/B2: 2.51212	Sterimol/B3: 3.1387
Sterimol/B4: 5.8518	Sterimol/L: 19.8483

Surface and Volume Properties
Accessible surface: 566.301	Positive charged surface: 298.432	Negative charged surface: 267.869	Volume: 284.5
Hydrophobic surface: 422.877	Hydrophilic surface: 143.424

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.