MMsINC Database Search


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MMsINC code: MMs00601558

Type: Neutral
Formula: C₁₆H₁₇N₅

SMILES:

n1c(cc(nc1Nc1nc(c2c(n1)c(ccc2)C)C)C)C

InChI:

InChI=1/C16H17N5/c1-9-6-5-7-13-12(4)19-16(20-14(9)13)21-15-17-10(2)8-11(3)18-15/h5-8H,1-4H3,(H,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0885 kcal/mol

Physical Properties
Molecular Weight: 279.347 g/mol	logS: -4.96172	SlogP: 3.39708	Reactive groups: 0

Topological Properties
Globularity: 0.0118463	Sterimol/B1: 1.969	Sterimol/B2: 2.50871	Sterimol/B3: 2.51236
Sterimol/B4: 7.56262	Sterimol/L: 15.3531

Surface and Volume Properties
Accessible surface: 523.947	Positive charged surface: 345.333	Negative charged surface: 173.303	Volume: 280.5
Hydrophobic surface: 448.146	Hydrophilic surface: 75.801

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.