MMsINC Database Search


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MMsINC code: MMs03263405

Type: Neutral
Formula: C₁₃H₁₄IN₅

SMILES:

Ic1ccc(N\C(=N/c2nc(cc(n2)C)C)\N)cc1

InChI:

InChI=1/C13H14IN5/c1-8-7-9(2)17-13(16-8)19-12(15)18-11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H3,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3625 kcal/mol

Physical Properties
Molecular Weight: 367.194 g/mol	logS: -4.57571	SlogP: 2.75634	Reactive groups: 0

Topological Properties
Globularity: 0.0528718	Sterimol/B1: 2.0714	Sterimol/B2: 2.20238	Sterimol/B3: 4.11703
Sterimol/B4: 7.39742	Sterimol/L: 16.7229

Surface and Volume Properties
Accessible surface: 525.442	Positive charged surface: 275.731	Negative charged surface: 249.711	Volume: 270.5
Hydrophobic surface: 424.111	Hydrophilic surface: 101.331

Pharmacophoric Properties
Hydrogen bond donors: 2	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.