MMsINC Database Search


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MMsINC code: MMs01313994

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O=C(NCc1ccccc1)CNc1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C16H17N3O3/c1-12-7-8-14(19(21)22)9-15(12)17-11-16(20)18-10-13-5-3-2-4-6-13/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)=82.6344 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -4.07251	SlogP: 2.89792	Reactive groups: 0

Topological Properties
Globularity: 0.0388079	Sterimol/B1: 1.969	Sterimol/B2: 3.61551	Sterimol/B3: 3.61976
Sterimol/B4: 8.23149	Sterimol/L: 16.9601

Surface and Volume Properties
Accessible surface: 563.152	Positive charged surface: 301.147	Negative charged surface: 262.005	Volume: 287
Hydrophobic surface: 419.257	Hydrophilic surface: 143.895

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.