MMsINC Database Search


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MMsINC code: MMs00493002

Type: Neutral
Formula: C₁₆H₁₃N₅O₄

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\NC(=O)c1cc2[nH]c(nc2cc1)C

InChI:

InChI=1/C16H13N5O4/c1-9-18-13-4-2-10(7-14(13)19-9)16(23)20-17-8-11-6-12(21(24)25)3-5-15(11)22/h2-8,22H,1H3,(H,18,19)(H,20,23)/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.755 kcal/mol

Physical Properties
Molecular Weight: 339.311 g/mol	logS: -4.37842	SlogP: 2.24902	Reactive groups: 0

Topological Properties
Globularity: 0.00217056	Sterimol/B1: 2.13871	Sterimol/B2: 2.5119	Sterimol/B3: 4.17722
Sterimol/B4: 4.56302	Sterimol/L: 20.5881

Surface and Volume Properties
Accessible surface: 585.484	Positive charged surface: 311.457	Negative charged surface: 274.026	Volume: 293.5
Hydrophobic surface: 351.604	Hydrophilic surface: 233.88

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.