MMsINC Database Search


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MMsINC code: MMs00120663

Type: Neutral
Formula: C₁₉H₁₅N₃O₃

SMILES:

O=C(NC(c1ccccc1)c1ncccc1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H15N3O3/c23-19(15-9-6-10-16(13-15)22(24)25)21-18(14-7-2-1-3-8-14)17-11-4-5-12-20-17/h1-13,18H,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3144 kcal/mol

Physical Properties
Molecular Weight: 333.347 g/mol	logS: -4.75182	SlogP: 3.6047	Reactive groups: 0

Topological Properties
Globularity: 0.154009	Sterimol/B1: 2.42654	Sterimol/B2: 3.32783	Sterimol/B3: 4.85191
Sterimol/B4: 8.96861	Sterimol/L: 15.2797

Surface and Volume Properties
Accessible surface: 589.154	Positive charged surface: 295.928	Negative charged surface: 293.227	Volume: 312.25
Hydrophobic surface: 473.763	Hydrophilic surface: 115.391

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.