MMsINC Database Search


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MMsINC code: MMs00805722

Type: Neutral
Formula: C₂₂H₁₆N₄O₃

SMILES:

o1c(ccc1\C=C(\C#N)/c1[nH]c2cc(C)c(cc2n1)C)-c1ccc([N+](=O)[O-
])cc1

InChI:

InChI=1/C22H16N4O3/c1-13-9-19-20(10-14(13)2)25-22(24-19)16(12-23)11-18-7-8-21(29-18)15-3-5-17(6-4-15)26(27)28/h3-11H,1-2H3,(H,24,25)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.418 kcal/mol

Physical Properties
Molecular Weight: 384.395 g/mol	logS: -8.15546	SlogP: 5.41212	Reactive groups: 0

Topological Properties
Globularity: 0.00223519	Sterimol/B1: 2.10478	Sterimol/B2: 2.51202	Sterimol/B3: 3.25402
Sterimol/B4: 7.15121	Sterimol/L: 21.3845

Surface and Volume Properties
Accessible surface: 649.719	Positive charged surface: 314.786	Negative charged surface: 334.934	Volume: 358.5
Hydrophobic surface: 479.218	Hydrophilic surface: 170.501

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.