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MMsINC code: MMs01931881

Type: Neutral
Formula: C₁₈H₁₈N₆O₃

SMILES:

O(C)c1ccc(Nc2nc(nc(N)c2[N+](=O)[O-])N(C)c2ccccc2)cc1

InChI:

InChI=1/C18H18N6O3/c1-23(13-6-4-3-5-7-13)18-21-16(19)15(24(25)26)17(22-18)20-12-8-10-14(27-2)11-9-12/h3-11H,1-2H3,(H3,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8154 kcal/mol

Physical Properties
Molecular Weight: 366.381 g/mol	logS: -5.44508	SlogP: 3.4871	Reactive groups: 0

Topological Properties
Globularity: 0.0479812	Sterimol/B1: 2.32599	Sterimol/B2: 3.1195	Sterimol/B3: 3.64006
Sterimol/B4: 8.8102	Sterimol/L: 17.0948

Surface and Volume Properties
Accessible surface: 611.442	Positive charged surface: 384.369	Negative charged surface: 227.073	Volume: 334.375
Hydrophobic surface: 431.34	Hydrophilic surface: 180.102

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.