MMsINC Database Search


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MMsINC code: MMs00124437

Type: Neutral
Formula: C₁₃H₁₂N₃O₃+

SMILES:

O=C(N)c1cc[n+](cc1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H11N3O3/c14-13(17)11-5-7-15(8-6-11)9-10-1-3-12(4-2-10)16(18)19/h1-8H,9H2,(H-,14,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4205 kcal/mol

Physical Properties
Molecular Weight: 258.257 g/mol	logS: -2.80661	SlogP: 1.2959	Reactive groups: 0

Topological Properties
Globularity: 0.139669	Sterimol/B1: 2.89635	Sterimol/B2: 3.18999	Sterimol/B3: 4.89401
Sterimol/B4: 5.0259	Sterimol/L: 14.4198

Surface and Volume Properties
Accessible surface: 462.146	Positive charged surface: 250.798	Negative charged surface: 211.348	Volume: 234.375
Hydrophobic surface: 242.545	Hydrophilic surface: 219.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.