MMsINC Database Search


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MMsINC code: MMs00106630

Type: Neutral
Formula: C₁₄H₁₁N₃O₃

SMILES:

O(C)c1ccc(-n2c3c(nc2)cc([N+](=O)[O-])cc3)cc1

InChI:

InChI=1/C14H11N3O3/c1-20-12-5-2-10(3-6-12)16-9-15-13-8-11(17(18)19)4-7-14(13)16/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0101 kcal/mol

Physical Properties
Molecular Weight: 269.26 g/mol	logS: -4.36306	SlogP: 2.9423	Reactive groups: 0

Topological Properties
Globularity: 0.0341526	Sterimol/B1: 2.57965	Sterimol/B2: 2.97813	Sterimol/B3: 3.16941
Sterimol/B4: 6.11563	Sterimol/L: 16.0818

Surface and Volume Properties
Accessible surface: 482.977	Positive charged surface: 263.34	Negative charged surface: 219.637	Volume: 241
Hydrophobic surface: 360.625	Hydrophilic surface: 122.352

Pharmacophoric Properties
Hydrogen bond donors: 0	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.