MMsINC Database Search


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MMsINC code: MMs02816076

Type: Neutral
Formula: C₁₈H₁₃IN₄

SMILES:

Ic1ccc(-n2cc(c3c2ncnc3N)-c2ccccc2)cc1

InChI:

InChI=1/C18H13IN4/c19-13-6-8-14(9-7-13)23-10-15(12-4-2-1-3-5-12)16-17(20)21-11-22-18(16)23/h1-11H,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7488 kcal/mol

Physical Properties
Molecular Weight: 412.234 g/mol	logS: -6.98261	SlogP: 4.2743	Reactive groups: 0

Topological Properties
Globularity: 0.0646425	Sterimol/B1: 2.68572	Sterimol/B2: 3.11571	Sterimol/B3: 3.29282
Sterimol/B4: 7.80775	Sterimol/L: 17.0231

Surface and Volume Properties
Accessible surface: 565.677	Positive charged surface: 279.288	Negative charged surface: 281.768	Volume: 313.875
Hydrophobic surface: 448.671	Hydrophilic surface: 117.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.