MMsINC Database Search


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MMsINC code: MMs00433854

Type: Neutral
Formula: C₁₄H₉N₅O₄

SMILES:

O=C/1Nc2c(cc([N+](=O)[O-])cc2)\C\1=N/NC(=O)c1ccncc1

InChI:

InChI=1/C14H9N5O4/c20-13(8-3-5-15-6-4-8)18-17-12-10-7-9(19(22)23)1-2-11(10)16-14(12)21/h1-7H,(H,18,20)(H,16,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.28 kcal/mol

Physical Properties
Molecular Weight: 311.257 g/mol	logS: -3.71997	SlogP: 1.076	Reactive groups: 0

Topological Properties
Globularity: 2.29888e-07	Sterimol/B1: 2.09907	Sterimol/B2: 2.09949	Sterimol/B3: 4.35274
Sterimol/B4: 5.37282	Sterimol/L: 16.7989

Surface and Volume Properties
Accessible surface: 515.408	Positive charged surface: 274.243	Negative charged surface: 241.165	Volume: 259
Hydrophobic surface: 281.828	Hydrophilic surface: 233.58

Pharmacophoric Properties
Hydrogen bond donors: 2	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.