MMsINC Database Search


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MMsINC code: MMs01629885

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O(C)c1ccc(N\C(=C\C#N)\c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C16H13N3O3/c1-22-15-8-4-13(5-9-15)18-16(10-11-17)12-2-6-14(7-3-12)19(20)21/h2-10,18H,1H3/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.885 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -4.73859	SlogP: 3.57998	Reactive groups: 0

Topological Properties
Globularity: 0.145649	Sterimol/B1: 2.41744	Sterimol/B2: 3.51137	Sterimol/B3: 4.79787
Sterimol/B4: 9.26881	Sterimol/L: 13.5885

Surface and Volume Properties
Accessible surface: 527.564	Positive charged surface: 272.296	Negative charged surface: 255.269	Volume: 274.625
Hydrophobic surface: 344.532	Hydrophilic surface: 183.032

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