MMsINC Database Search


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MMsINC code: MMs01249800

Type: Neutral
Formula: C₁₈H₁₄IN₅

SMILES:

Ic1ccc(Nc2ncnc3n(ncc23)-c2cc(ccc2)C)cc1

InChI:

InChI=1/C18H14IN5/c1-12-3-2-4-15(9-12)24-18-16(10-22-24)17(20-11-21-18)23-14-7-5-13(19)6-8-14/h2-11H,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4081 kcal/mol

Physical Properties
Molecular Weight: 427.249 g/mol	logS: -6.44985	SlogP: 4.47212	Reactive groups: 0

Topological Properties
Globularity: 0.0296383	Sterimol/B1: 2.53109	Sterimol/B2: 3.42592	Sterimol/B3: 3.958
Sterimol/B4: 5.45669	Sterimol/L: 19.9068

Surface and Volume Properties
Accessible surface: 594.222	Positive charged surface: 314.882	Negative charged surface: 274.423	Volume: 327.25
Hydrophobic surface: 522.143	Hydrophilic surface: 72.079

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.