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MMsINC code: MMs02199222

Type: Neutral
Formula: C₁₅H₁₃N₅O₅

SMILES:

Oc1ccc(cc1[N+](=O)[O-])\C=N\NC(=O)CNC(=O)c1ccncc1

InChI:

InChI=1/C15H13N5O5/c21-13-2-1-10(7-12(13)20(24)25)8-18-19-14(22)9-17-15(23)11-3-5-16-6-4-11/h1-8,21H,9H2,(H,17,23)(H,19,22)/b18-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.111 kcal/mol

Physical Properties
Molecular Weight: 343.299 g/mol	logS: -2.88086	SlogP: 0.5755	Reactive groups: 0

Topological Properties
Globularity: 0.00204564	Sterimol/B1: 2.26621	Sterimol/B2: 2.4834	Sterimol/B3: 3.53726
Sterimol/B4: 5.08246	Sterimol/L: 21.0241

Surface and Volume Properties
Accessible surface: 591.973	Positive charged surface: 348.137	Negative charged surface: 243.836	Volume: 294.125
Hydrophobic surface: 327.106	Hydrophilic surface: 264.867

Pharmacophoric Properties
Hydrogen bond donors: 3	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.