MMsINC Database Search


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MMsINC code: MMs02418148

Type: Neutral
Formula: C₁₄H₁₂IN₃

SMILES:

IC(C(N=[N+]=[N-])c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H12IN3/c15-13(11-7-3-1-4-8-11)14(17-18-16)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4052 kcal/mol

Physical Properties
Molecular Weight: 349.175 g/mol	logS: -5.10073	SlogP: 5.4053	Reactive groups: 1

Topological Properties
Globularity: 0.109544	Sterimol/B1: 3.60764	Sterimol/B2: 3.95786	Sterimol/B3: 4.12602
Sterimol/B4: 5.80045	Sterimol/L: 14.2403

Surface and Volume Properties
Accessible surface: 482.455	Positive charged surface: 204.981	Negative charged surface: 277.474	Volume: 256.5
Hydrophobic surface: 408.306	Hydrophilic surface: 74.149

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.