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MMsINC code: MMs02915948

Type: Neutral
Formula: C₁₇H₁₈N₆O₃

SMILES:

O=C(Nc1ccc(cc1)Cn1nc(cc1C)C)Cn1ncc([N+](=O)[O-])c1

InChI:

InChI=1/C17H18N6O3/c1-12-7-13(2)22(20-12)9-14-3-5-15(6-4-14)19-17(24)11-21-10-16(8-18-21)23(25)26/h3-8,10H,9,11H2,1-2H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1131 kcal/mol

Physical Properties
Molecular Weight: 354.37 g/mol	logS: -3.22632	SlogP: 2.82444	Reactive groups: 0

Topological Properties
Globularity: 0.0462864	Sterimol/B1: 2.26367	Sterimol/B2: 2.89546	Sterimol/B3: 4.99602
Sterimol/B4: 7.23976	Sterimol/L: 19.1719

Surface and Volume Properties
Accessible surface: 626.401	Positive charged surface: 369.802	Negative charged surface: 256.6	Volume: 326.5
Hydrophobic surface: 441.911	Hydrophilic surface: 184.49

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.