MMsINC Database Search


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MMsINC code: MMs03154018

Type: Neutral
Formula: C₁₉H₁₈N₄O₄

SMILES:

O(CC)c1ccc(cc1)-c1n(C)c(nc1)NC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H18N4O4/c1-3-27-16-9-7-13(8-10-16)17-12-20-19(22(17)2)21-18(24)14-5-4-6-15(11-14)23(25)26/h4-12H,3H2,1-2H3,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.133 kcal/mol

Physical Properties
Molecular Weight: 366.377 g/mol	logS: -6.01784	SlogP: 4.0055	Reactive groups: 0

Topological Properties
Globularity: 0.0055803	Sterimol/B1: 2.5371	Sterimol/B2: 2.69868	Sterimol/B3: 4.19429
Sterimol/B4: 4.56845	Sterimol/L: 22.3788

Surface and Volume Properties
Accessible surface: 624.423	Positive charged surface: 359.929	Negative charged surface: 264.494	Volume: 336.625
Hydrophobic surface: 445.188	Hydrophilic surface: 179.235

Pharmacophoric Properties
Hydrogen bond donors: 1	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.