MMsINC Database Search


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MMsINC code: MMs03265450

Type: Neutral
Formula: C₁₄H₁₇IN₄O

SMILES:

Ic1cc(ccc1OC(C)C)Cc1cnc(nc1N)N

InChI:

InChI=1/C14H17IN4O/c1-8(2)20-12-4-3-9(6-11(12)15)5-10-7-18-14(17)19-13(10)16/h3-4,6-8H,5H2,1-2H3,(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1184 kcal/mol

Physical Properties
Molecular Weight: 384.221 g/mol	logS: -4.14175	SlogP: 2.62357	Reactive groups: 0

Topological Properties
Globularity: 0.108258	Sterimol/B1: 4.12815	Sterimol/B2: 4.30424	Sterimol/B3: 4.41179
Sterimol/B4: 5.3306	Sterimol/L: 15.1545

Surface and Volume Properties
Accessible surface: 547.979	Positive charged surface: 337.635	Negative charged surface: 210.344	Volume: 286.5
Hydrophobic surface: 344.841	Hydrophilic surface: 203.138

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.