MMsINC Database Search


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MMsINC code: MMs00766588

Type: Neutral
Formula: C₁₉H₁₃N₅O₃

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H13N5O3/c25-18(15-7-1-2-8-17(15)24(26)27)21-14-6-3-5-13(11-14)16-12-23-10-4-9-20-19(23)22-16/h1-12H,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.519 kcal/mol

Physical Properties
Molecular Weight: 359.345 g/mol	logS: -6.2185	SlogP: 3.8972	Reactive groups: 0

Topological Properties
Globularity: 0.00941383	Sterimol/B1: 2.12916	Sterimol/B2: 3.24936	Sterimol/B3: 5.55634
Sterimol/B4: 6.18944	Sterimol/L: 18.0542

Surface and Volume Properties
Accessible surface: 592.609	Positive charged surface: 305.043	Negative charged surface: 287.566	Volume: 320
Hydrophobic surface: 406.222	Hydrophilic surface: 186.387

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.