MMsINC Database Search


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MMsINC code: MMs02901526

Type: Neutral
Formula: C₁₂H₁₃N₅

SMILES:

n1c2c3nc(n(c3ccc2nc(C)c1C)C)N

InChI:

InChI=1/C12H13N5/c1-6-7(2)15-10-8(14-6)4-5-9-11(10)16-12(13)17(9)3/h4-5H,1-3H3,(H2,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7428 kcal/mol

Physical Properties
Molecular Weight: 227.271 g/mol	logS: -1.94719	SlogP: 2.07474	Reactive groups: 0

Topological Properties
Globularity: 0.013539	Sterimol/B1: 2.51201	Sterimol/B2: 2.51452	Sterimol/B3: 3.89036
Sterimol/B4: 5.35703	Sterimol/L: 13.2177

Surface and Volume Properties
Accessible surface: 441.036	Positive charged surface: 309.108	Negative charged surface: 131.927	Volume: 219.5
Hydrophobic surface: 306.729	Hydrophilic surface: 134.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.