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ENAMINE-ZINC03313876

MMsINC code: MMs01365656

Type: Neutral
Formula: C₁₉H₁₈N₄O₄

SMILES:

O=C1NC(C(C(=O)Nc2cc([N+](=O)[O-])ccc2)C(N1)=C)c1ccccc1C

InChI:

InChI=1/C19H18N4O4/c1-11-6-3-4-9-15(11)17-16(12(2)20-19(25)22-17)18(24)21-13-7-5-8-14(10-13)23(26)27/h3-10,16-17H,2H2,1H3,(H,21,24)(H2,20,22,25)/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9026 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 366.377 g/mol	logS: -5.09991	SlogP: 3.12122	Reactive groups: 1

Topological Properties
Globularity: 0.113546	Sterimol/B1: 2.44544	Sterimol/B2: 2.56752	Sterimol/B3: 5.96185
Sterimol/B4: 8.05848	Sterimol/L: 17.423

Surface and Volume Properties
Accessible surface: 587.372	Positive charged surface: 289.398	Negative charged surface: 297.974	Volume: 329.125
Hydrophobic surface: 373.585	Hydrophilic surface: 213.787

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.