MMsINC Database Search


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MMsINC code: MMs00622618

Type: Neutral
Formula: C₁₅H₁₂N₄O₃

SMILES:

O=C(Nc1cc2nc([nH]c2cc1)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H12N4O3/c1-9-16-13-7-4-11(8-14(13)17-9)18-15(20)10-2-5-12(6-3-10)19(21)22/h2-8H,1H3,(H,16,17)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3879 kcal/mol

Physical Properties
Molecular Weight: 296.286 g/mol	logS: -4.55709	SlogP: 3.03182	Reactive groups: 0

Topological Properties
Globularity: 0.0120887	Sterimol/B1: 2.2631	Sterimol/B2: 2.8302	Sterimol/B3: 3.05162
Sterimol/B4: 5.03752	Sterimol/L: 18.4841

Surface and Volume Properties
Accessible surface: 520.013	Positive charged surface: 262.243	Negative charged surface: 257.771	Volume: 261.25
Hydrophobic surface: 352.694	Hydrophilic surface: 167.319

Pharmacophoric Properties
Hydrogen bond donors: 3	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.