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MMsINC code: MMs00816914

Type: Neutral
Formula: C₂₀H₁₈N₄O₄

SMILES:

O(C)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NCc2cccnc2)ccc1

InChI:

InChI=1/C20H18N4O4/c1-28-17-6-2-5-15(10-17)23-20(25)18-11-16(24(26)27)7-8-19(18)22-13-14-4-3-9-21-12-14/h2-12,22H,13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.237 kcal/mol

Physical Properties
Molecular Weight: 378.388 g/mol	logS: -4.5017	SlogP: 4.1292	Reactive groups: 0

Topological Properties
Globularity: 0.0730506	Sterimol/B1: 2.46961	Sterimol/B2: 4.78156	Sterimol/B3: 5.74012
Sterimol/B4: 9.8216	Sterimol/L: 13.902

Surface and Volume Properties
Accessible surface: 644.987	Positive charged surface: 393.009	Negative charged surface: 251.977	Volume: 344.5
Hydrophobic surface: 503.182	Hydrophilic surface: 141.805

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.