MMsINC Database Search


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MMsINC code: MMs02765676

Type: Neutral
Formula: C₁₈H₁₅N₃O₄

SMILES:

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

InChI:

InChI=1/C18H15N3O4/c1-2-25-17-9-5-15(6-10-17)20-18(22)14(12-19)11-13-3-7-16(8-4-13)21(23)24/h3-11H,2H2,1H3,(H,20,22)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.593 kcal/mol

Physical Properties
Molecular Weight: 337.335 g/mol	logS: -5.41547	SlogP: 3.53918	Reactive groups: 0

Topological Properties
Globularity: 0.00878294	Sterimol/B1: 2.49383	Sterimol/B2: 3.32827	Sterimol/B3: 3.42531
Sterimol/B4: 5.29472	Sterimol/L: 20.8014

Surface and Volume Properties
Accessible surface: 599.074	Positive charged surface: 302.712	Negative charged surface: 296.362	Volume: 311
Hydrophobic surface: 394.119	Hydrophilic surface: 204.955

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.