MMsINC Database Search


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MMsINC code: MMs02612683

Type: Neutral
Formula: C₁₆H₁₁N₅

SMILES:

[nH]1nc(c(c1)-c1nc2c(nc1)cccc2)-c1cccnc1

InChI:

InChI=1/C16H11N5/c1-2-6-14-13(5-1)18-10-15(20-14)12-9-19-21-16(12)11-4-3-7-17-8-11/h1-10H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.998 kcal/mol

Physical Properties
Molecular Weight: 273.299 g/mol	logS: -2.65234	SlogP: 3.0819	Reactive groups: 0

Topological Properties
Globularity: 0.0398524	Sterimol/B1: 2.74592	Sterimol/B2: 3.19229	Sterimol/B3: 5.28962
Sterimol/B4: 6.08797	Sterimol/L: 12.7747

Surface and Volume Properties
Accessible surface: 462.91	Positive charged surface: 293.896	Negative charged surface: 169.014	Volume: 256.125
Hydrophobic surface: 327.431	Hydrophilic surface: 135.479

Pharmacophoric Properties
Hydrogen bond donors: 2	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.