MMsINC Database Search


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MMsINC code: MMs01558940

Type: Neutral
Formula: C₁₄H₁₂IN₄+

SMILES:

Ic1ccccc1\C=N\Nc1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C14H11IN4/c15-11-6-2-1-5-10(11)9-16-19-14-17-12-7-3-4-8-13(12)18-14/h1-9H,(H2,17,18,19)/p+1/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.808 kcal/mol

Physical Properties
Molecular Weight: 363.182 g/mol	logS: -4.99548	SlogP: 3.0326	Reactive groups: 0

Topological Properties
Globularity: 0.00250224	Sterimol/B1: 2.097	Sterimol/B2: 3.29097	Sterimol/B3: 3.47111
Sterimol/B4: 5.22332	Sterimol/L: 16.6305

Surface and Volume Properties
Accessible surface: 509.359	Positive charged surface: 278.021	Negative charged surface: 231.338	Volume: 268.375
Hydrophobic surface: 404.189	Hydrophilic surface: 105.17

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

MMs01558941
ENAMINE-ZINC04864343