MMsINC Database Search


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MMsINC code: MMs02625295

Type: Neutral
Formula: C₁₂H₁₁N₇

SMILES:

n1c(c2c(nc1N)nc(nc2N)N)-c1ccccc1

InChI:

InChI=1/C12H11N7/c13-9-7-8(6-4-2-1-3-5-6)16-11(14)18-10(7)19-12(15)17-9/h1-5H,(H6,13,14,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.26885 kcal/mol

Physical Properties
Molecular Weight: 253.269 g/mol	logS: -4.87434	SlogP: 0.8334	Reactive groups: 0

Topological Properties
Globularity: 0.0704022	Sterimol/B1: 3.12799	Sterimol/B2: 3.18172	Sterimol/B3: 3.8972
Sterimol/B4: 6.67482	Sterimol/L: 13.0627

Surface and Volume Properties
Accessible surface: 450.525	Positive charged surface: 296.94	Negative charged surface: 147.794	Volume: 225.625
Hydrophobic surface: 174.788	Hydrophilic surface: 275.737

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.