MMsINC Database Search


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MMsINC code: MMs02658666

Type: Neutral
Formula: C₁₂H₁₁N₅

SMILES:

[nH]1nc(N)c2c1nc(nc2C)-c1ccccc1

InChI:

InChI=1/C12H11N5/c1-7-9-10(13)16-17-12(9)15-11(14-7)8-5-3-2-4-6-8/h2-6H,1H3,(H3,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1779 kcal/mol

Physical Properties
Molecular Weight: 225.255 g/mol	logS: -4.36615	SlogP: 1.91052	Reactive groups: 0

Topological Properties
Globularity: 0.00523436	Sterimol/B1: 2.10188	Sterimol/B2: 2.26973	Sterimol/B3: 2.51228
Sterimol/B4: 6.98521	Sterimol/L: 14.1901

Surface and Volume Properties
Accessible surface: 432.78	Positive charged surface: 267.734	Negative charged surface: 153.916	Volume: 213.875
Hydrophobic surface: 287.372	Hydrophilic surface: 145.408

Pharmacophoric Properties
Hydrogen bond donors: 4	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.