MMsINC Database Search


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MMsINC code: MMs00286112

Type: Neutral
Formula: C₁₄H₁₀IN₃O₃

SMILES:

Ic1cc(ccc1)\C=N\N=C\c1cccc([N+](=O)[O-])c1O

InChI:

InChI=1/C14H10IN3O3/c15-12-5-1-3-10(7-12)8-16-17-9-11-4-2-6-13(14(11)19)18(20)21/h1-9,19H/b16-8+,17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7576 kcal/mol

Physical Properties
Molecular Weight: 395.156 g/mol	logS: -4.9127	SlogP: 3.358	Reactive groups: 0

Topological Properties
Globularity: 0.00125577	Sterimol/B1: 2.27823	Sterimol/B2: 2.43777	Sterimol/B3: 3.65804
Sterimol/B4: 6.69028	Sterimol/L: 16.4858

Surface and Volume Properties
Accessible surface: 544.572	Positive charged surface: 240.909	Negative charged surface: 303.662	Volume: 276.375
Hydrophobic surface: 395.263	Hydrophilic surface: 149.309

Pharmacophoric Properties
Hydrogen bond donors: 1	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.