MMsINC Database Search


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MMsINC code: MMs02228044

Type: Neutral
Formula: C₁₃H₁₃N₇

SMILES:

n1c(N)c2nc(-c3cc(ccc3)C)c(nc2nc1N)N

InChI:

InChI=1/C13H13N7/c1-6-3-2-4-7(5-6)8-10(14)18-12-9(17-8)11(15)19-13(16)20-12/h2-5H,1H3,(H6,14,15,16,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.074 kcal/mol

Physical Properties
Molecular Weight: 267.296 g/mol	logS: -4.08	SlogP: 1.14182	Reactive groups: 0

Topological Properties
Globularity: 0.0398646	Sterimol/B1: 2.31772	Sterimol/B2: 3.72244	Sterimol/B3: 3.93941
Sterimol/B4: 5.4079	Sterimol/L: 15.1848

Surface and Volume Properties
Accessible surface: 483.76	Positive charged surface: 327.715	Negative charged surface: 152.879	Volume: 244.125
Hydrophobic surface: 203.595	Hydrophilic surface: 280.165

Pharmacophoric Properties
Hydrogen bond donors: 3	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.