MMsINC Database Search


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MMsINC code: MMs03584755

Type: Neutral
Formula: C₂₁H₁₇N₄O₂+

SMILES:

O(C)c1ccc(cc1)\C=C(\C#N)/C(=O)\[N+](=C\1/NC=CC=C/1)\c1ncccc1

InChI:

InChI=1/C21H16N4O2/c1-27-18-10-8-16(9-11-18)14-17(15-22)21(26)25(19-6-2-4-12-23-19)20-7-3-5-13-24-20/h2-14H,1H3/p+1/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.245 kcal/mol

Physical Properties
Molecular Weight: 357.393 g/mol	logS: -4.63008	SlogP: 2.93958	Reactive groups: 0

Topological Properties
Globularity: 0.359361	Sterimol/B1: 2.94632	Sterimol/B2: 5.74891	Sterimol/B3: 5.99422
Sterimol/B4: 6.9128	Sterimol/L: 13.0262

Surface and Volume Properties
Accessible surface: 582.763	Positive charged surface: 378.554	Negative charged surface: 204.209	Volume: 342.625
Hydrophobic surface: 469.908	Hydrophilic surface: 112.855

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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.