MMsINC Database Search


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MMsINC code: MMs02657019

Type: Neutral
Formula: C₁₅H₁₁N₅

SMILES:

[nH]1c2c(nc1\C=N\c1[nH]c3c(n1)cccc3)cccc2

InChI:

InChI=1/C15H11N5/c1-2-6-11-10(5-1)17-14(18-11)9-16-15-19-12-7-3-4-8-13(12)20-15/h1-9H,(H,17,18)(H,19,20)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4586 kcal/mol

Physical Properties
Molecular Weight: 261.288 g/mol	logS: -4.58258	SlogP: 3.1898	Reactive groups: 0

Topological Properties
Globularity: 8.11099e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09884	Sterimol/B3: 3.64674
Sterimol/B4: 4.43196	Sterimol/L: 17.6485

Surface and Volume Properties
Accessible surface: 513.94	Positive charged surface: 301.557	Negative charged surface: 212.382	Volume: 248.875
Hydrophobic surface: 375.907	Hydrophilic surface: 138.033

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.