MMsINC Database Search


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MMsINC code: MMs01632902

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

O=C(N)c1cc([N+](=O)[O-])c(Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C14H13N3O3/c1-9-2-5-11(6-3-9)16-12-7-4-10(14(15)18)8-13(12)17(19)20/h2-8,16H,1H3,(H2,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.664 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -4.52147	SlogP: 2.74572	Reactive groups: 0

Topological Properties
Globularity: 0.125908	Sterimol/B1: 2.37949	Sterimol/B2: 2.85055	Sterimol/B3: 5.48823
Sterimol/B4: 5.71575	Sterimol/L: 14.9356

Surface and Volume Properties
Accessible surface: 472.55	Positive charged surface: 250.203	Negative charged surface: 222.348	Volume: 247.75
Hydrophobic surface: 288.197	Hydrophilic surface: 184.353

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.