MMsINC Database Search


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MMsINC code: MMs00315507

Type: Neutral
Formula: C₁₈H₁₆N₃O₃+

SMILES:

O(C)c1ccc(cc1)C1C(C#N)C(=O)NC(=O)C1[n+]1ccccc1

InChI:

InChI=1/C18H15N3O3/c1-24-13-7-5-12(6-8-13)15-14(11-19)17(22)20-18(23)16(15)21-9-3-2-4-10-21/h2-10,14-16H,1H3/p+1/t14-,15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.842 kcal/mol

Physical Properties
Molecular Weight: 322.344 g/mol	logS: -2.59324	SlogP: 1.19928	Reactive groups: 0

Topological Properties
Globularity: 0.219829	Sterimol/B1: 3.48396	Sterimol/B2: 4.4774	Sterimol/B3: 5.21548
Sterimol/B4: 6.76711	Sterimol/L: 13.8832

Surface and Volume Properties
Accessible surface: 515.588	Positive charged surface: 312.58	Negative charged surface: 203.008	Volume: 294.5
Hydrophobic surface: 328.389	Hydrophilic surface: 187.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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.