MMsINC Database Search


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MMsINC code: MMs02816082

Type: Neutral
Formula: C₁₉H₁₅IN₄O

SMILES:

Ic1ccc(-n2cc(c3c2ncnc3N)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C19H15IN4O/c1-25-15-8-2-12(3-9-15)16-10-24(14-6-4-13(20)5-7-14)19-17(16)18(21)22-11-23-19/h2-11H,1H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8685 kcal/mol

Physical Properties
Molecular Weight: 442.26 g/mol	logS: -7.03299	SlogP: 4.2829	Reactive groups: 0

Topological Properties
Globularity: 0.0499096	Sterimol/B1: 2.8072	Sterimol/B2: 3.60619	Sterimol/B3: 3.98049
Sterimol/B4: 7.02417	Sterimol/L: 19.1726

Surface and Volume Properties
Accessible surface: 614.35	Positive charged surface: 342.887	Negative charged surface: 265.418	Volume: 334
Hydrophobic surface: 488.756	Hydrophilic surface: 125.594

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.