MMsINC Database Search


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MMsINC code: MMs00365088

Type: Neutral
Formula: C₁₇H₁₄N₆O₃

SMILES:

O=C(Nc1ccc(N=Nc2ccccc2)cc1)c1n(ncc1[N+](=O)[O-])C

InChI:

InChI=1/C17H14N6O3/c1-22-16(15(11-18-22)23(25)26)17(24)19-12-7-9-14(10-8-12)21-20-13-5-3-2-4-6-13/h2-11H,1H3,(H,19,24)/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8948 kcal/mol

Physical Properties
Molecular Weight: 350.338 g/mol	logS: -4.52087	SlogP: 4.3552	Reactive groups: 0

Topological Properties
Globularity: 0.0440131	Sterimol/B1: 2.23335	Sterimol/B2: 2.50821	Sterimol/B3: 5.09974
Sterimol/B4: 6.71046	Sterimol/L: 19.5538

Surface and Volume Properties
Accessible surface: 605.613	Positive charged surface: 336.961	Negative charged surface: 268.651	Volume: 311.875
Hydrophobic surface: 476.505	Hydrophilic surface: 129.108

Pharmacophoric Properties
Hydrogen bond donors: 1	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.