MMsINC Database Search


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MMsINC code: MMs02613705

Type: Neutral
Formula: C₁₈H₁₁N₅

SMILES:

n1c2c(ncc1-c1cn(nc1)-c1ccc(cc1)C#N)cccc2

InChI:

InChI=1/C18H11N5/c19-9-13-5-7-15(8-6-13)23-12-14(10-21-23)18-11-20-16-3-1-2-4-17(16)22-18/h1-8,10-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.396 kcal/mol

Physical Properties
Molecular Weight: 297.321 g/mol	logS: -3.5841	SlogP: 3.35418	Reactive groups: 0

Topological Properties
Globularity: 0.000231596	Sterimol/B1: 2.16118	Sterimol/B2: 2.18783	Sterimol/B3: 3.56609
Sterimol/B4: 5.87153	Sterimol/L: 18.7145

Surface and Volume Properties
Accessible surface: 535.516	Positive charged surface: 284.02	Negative charged surface: 251.496	Volume: 285
Hydrophobic surface: 387.901	Hydrophilic surface: 147.615

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.