MMsINC Database Search


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MMsINC code: MMs00778897

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccccc1C

InChI:

InChI=1/C16H17N3O3/c1-12-4-2-3-5-15(12)16(20)18-11-10-17-13-6-8-14(9-7-13)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)=95.4113 kcal/mol

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

Topological Properties
Globularity: 0.0059475	Sterimol/B1: 2.10516	Sterimol/B2: 2.25735	Sterimol/B3: 2.59082
Sterimol/B4: 6.79944	Sterimol/L: 18.8728

Surface and Volume Properties
Accessible surface: 554.968	Positive charged surface: 302.661	Negative charged surface: 252.306	Volume: 283.75
Hydrophobic surface: 422.35	Hydrophilic surface: 132.618

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.