MMsINC Database Search


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MMsINC code: MMs00788267

Type: Neutral
Formula: C₁₉H₁₃N₅O₃

SMILES:

O=C(Nc1ccc(cc1)-c1nc2n(c1)C=CC=N2)c1cc([N+](=O)[O-])ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.625 kcal/mol

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

Topological Properties
Globularity: 0.00767808	Sterimol/B1: 2.097	Sterimol/B2: 2.85819	Sterimol/B3: 3.24896
Sterimol/B4: 6.2637	Sterimol/L: 20.8784

Surface and Volume Properties
Accessible surface: 599.512	Positive charged surface: 294.068	Negative charged surface: 305.444	Volume: 318.875
Hydrophobic surface: 390.958	Hydrophilic surface: 208.554

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.