MMsINC Database Search


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MMsINC code: MMs00106144

Type: Neutral
Formula: C₁₅H₁₅N₅

SMILES:

n1c(cc(nc1Nc1nc(c2c(n1)cccc2)C)C)C

InChI:

InChI=1/C15H15N5/c1-9-8-10(2)17-14(16-9)20-15-18-11(3)12-6-4-5-7-13(12)19-15/h4-8H,1-3H3,(H,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8121 kcal/mol

Physical Properties
Molecular Weight: 265.32 g/mol	logS: -4.80125	SlogP: 3.08866	Reactive groups: 0

Topological Properties
Globularity: 0.0103805	Sterimol/B1: 2.4462	Sterimol/B2: 2.51216	Sterimol/B3: 2.51439
Sterimol/B4: 7.60893	Sterimol/L: 14.5909

Surface and Volume Properties
Accessible surface: 498.559	Positive charged surface: 316.685	Negative charged surface: 176.563	Volume: 263.625
Hydrophobic surface: 414.703	Hydrophilic surface: 83.856

Pharmacophoric Properties
Hydrogen bond donors: 1	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.