MMsINC Database Search


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MMsINC code: MMs02042660

Type: Neutral
Formula: C₁₅H₁₂N₆O₄

SMILES:

O1c2cc(Nc3nc(nc(c3)C)-n3ncc([N+](=O)[O-])c3)ccc2OC1

InChI:

InChI=1/C15H12N6O4/c1-9-4-14(18-10-2-3-12-13(5-10)25-8-24-12)19-15(17-9)20-7-11(6-16-20)21(22)23/h2-7H,8H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.46 kcal/mol

Physical Properties
Molecular Weight: 340.299 g/mol	logS: -4.03369	SlogP: 2.35122	Reactive groups: 0

Topological Properties
Globularity: 0.0416631	Sterimol/B1: 2.34437	Sterimol/B2: 2.89249	Sterimol/B3: 3.46559
Sterimol/B4: 10.3746	Sterimol/L: 14.0027

Surface and Volume Properties
Accessible surface: 560.466	Positive charged surface: 334.207	Negative charged surface: 226.259	Volume: 285.25
Hydrophobic surface: 352.491	Hydrophilic surface: 207.975

Pharmacophoric Properties
Hydrogen bond donors: 1	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.