MMsINC Database Search


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MMsINC code: MMs00497022

Type: Neutral
Formula: C₁₇H₁₅N₃O₄

SMILES:

O(CC(=O)Nc1ccc(cc1)CC#N)c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C17H15N3O4/c1-12-10-15(6-7-16(12)20(22)23)24-11-17(21)19-14-4-2-13(3-5-14)8-9-18/h2-7,10H,8,11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.374 kcal/mol

Physical Properties
Molecular Weight: 325.324 g/mol	logS: -4.79479	SlogP: 2.98677	Reactive groups: 0

Topological Properties
Globularity: 0.0171875	Sterimol/B1: 2.44679	Sterimol/B2: 2.5203	Sterimol/B3: 4.17371
Sterimol/B4: 5.89131	Sterimol/L: 19.9605

Surface and Volume Properties
Accessible surface: 588.808	Positive charged surface: 309.485	Negative charged surface: 279.323	Volume: 298.375
Hydrophobic surface: 383.076	Hydrophilic surface: 205.732

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.