MMsINC Database Search


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MMsINC code: MMs00060687

Type: Neutral
Formula: C₁₆H₁₁N₃O₃

SMILES:

O=C(Nc1c2ncccc2ccc1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H11N3O3/c20-16(12-5-1-7-13(10-12)19(21)22)18-14-8-2-4-11-6-3-9-17-15(11)14/h1-10H,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.96 kcal/mol

Physical Properties
Molecular Weight: 293.282 g/mol	logS: -4.73364	SlogP: 3.3953	Reactive groups: 0

Topological Properties
Globularity: 0.0128177	Sterimol/B1: 2.22636	Sterimol/B2: 2.55112	Sterimol/B3: 3.1157
Sterimol/B4: 7.33436	Sterimol/L: 16.2535

Surface and Volume Properties
Accessible surface: 502.873	Positive charged surface: 246.627	Negative charged surface: 250.749	Volume: 261.5
Hydrophobic surface: 371.985	Hydrophilic surface: 130.888

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.