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MMsINC code: MMs00180363

Type: Neutral
Formula: C₁₈H₁₈N₄O₃

SMILES:

O(C)c1cc(ccc1)-c1n(C)c(nc1)NCc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H18N4O3/c1-21-17(14-6-4-8-16(10-14)25-2)12-20-18(21)19-11-13-5-3-7-15(9-13)22(23)24/h3-10,12H,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4161 kcal/mol

Physical Properties
Molecular Weight: 338.367 g/mol	logS: -5.285	SlogP: 4.2416	Reactive groups: 0

Topological Properties
Globularity: 0.0504504	Sterimol/B1: 3.51016	Sterimol/B2: 4.16731	Sterimol/B3: 4.76724
Sterimol/B4: 5.99319	Sterimol/L: 18.4024

Surface and Volume Properties
Accessible surface: 599.68	Positive charged surface: 375.47	Negative charged surface: 224.21	Volume: 318.875
Hydrophobic surface: 468.18	Hydrophilic surface: 131.5

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.