MMsINC Database Search


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MMsINC code: MMs01964032

Type: Neutral
Formula: C₁₈H₁₆N₄O₄

SMILES:

O=C(C)c1ccc(NC(=O)CCc2[nH]c3c(n2)cc([N+](=O)[O-])cc3)cc1

InChI:

InChI=1/C18H16N4O4/c1-11(23)12-2-4-13(5-3-12)19-18(24)9-8-17-20-15-7-6-14(22(25)26)10-16(15)21-17/h2-7,10H,8-9H2,1H3,(H,19,24)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3373 kcal/mol

Physical Properties
Molecular Weight: 352.35 g/mol	logS: -4.65228	SlogP: 3.24497	Reactive groups: 0

Topological Properties
Globularity: 0.00980845	Sterimol/B1: 2.74065	Sterimol/B2: 3.1561	Sterimol/B3: 4.07805
Sterimol/B4: 4.53075	Sterimol/L: 21.9617

Surface and Volume Properties
Accessible surface: 616.469	Positive charged surface: 334.269	Negative charged surface: 282.199	Volume: 314.875
Hydrophobic surface: 406.934	Hydrophilic surface: 209.535

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.