MMsINC Database Search


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MMsINC code: MMs00656353

Type: Neutral
Formula: C₁₈H₁₆N₄O₄

SMILES:

o1nc(nc1CCC(=O)Nc1cc([N+](=O)[O-])ccc1)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9073 kcal/mol

Physical Properties
Molecular Weight: 352.35 g/mol	logS: -6.36126	SlogP: 3.52449	Reactive groups: 0

Topological Properties
Globularity: 0.0340271	Sterimol/B1: 2.50346	Sterimol/B2: 3.52916	Sterimol/B3: 4.58758
Sterimol/B4: 4.97035	Sterimol/L: 21.8762

Surface and Volume Properties
Accessible surface: 625.927	Positive charged surface: 325.497	Negative charged surface: 300.43	Volume: 317.75
Hydrophobic surface: 452.948	Hydrophilic surface: 172.979

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.