MMsINC Database Search


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MMsINC code: MMs03425840

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

Oc1ccc(cc1N=Nc1cc([N+](=O)[O-])ccc1C)CC

InChI:

InChI=1/C15H15N3O3/c1-3-11-5-7-15(19)14(8-11)17-16-13-9-12(18(20)21)6-4-10(13)2/h4-9,19H,3H2,1-2H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4287 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -4.85557	SlogP: 4.58659	Reactive groups: 0

Topological Properties
Globularity: 0.0243458	Sterimol/B1: 2.04114	Sterimol/B2: 3.33715	Sterimol/B3: 3.4207
Sterimol/B4: 6.94352	Sterimol/L: 14.8098

Surface and Volume Properties
Accessible surface: 540.393	Positive charged surface: 281.886	Negative charged surface: 258.507	Volume: 266.75
Hydrophobic surface: 389.178	Hydrophilic surface: 151.215

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.