MMsINC Database Search


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MMsINC code: MMs02361868

Type: Neutral
Formula: C₁₂H₁₃N₇

SMILES:

[nH]1c2nc(nc(N)c2nc1CNc1ccccc1)N

InChI:

InChI=1/C12H13N7/c13-10-9-11(19-12(14)18-10)17-8(16-9)6-15-7-4-2-1-3-5-7/h1-5,15H,6H2,(H5,13,14,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3263 kcal/mol

Physical Properties
Molecular Weight: 255.285 g/mol	logS: -3.22288	SlogP: 1.3958	Reactive groups: 0

Topological Properties
Globularity: 0.0640127	Sterimol/B1: 3.57221	Sterimol/B2: 3.63806	Sterimol/B3: 3.65758
Sterimol/B4: 4.55316	Sterimol/L: 16.5752

Surface and Volume Properties
Accessible surface: 490.833	Positive charged surface: 338.902	Negative charged surface: 151.931	Volume: 233.375
Hydrophobic surface: 238.872	Hydrophilic surface: 251.961

Pharmacophoric Properties
Hydrogen bond donors: 6	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.