MMsINC Database Search


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MMsINC code: MMs00070057

Type: Neutral
Formula: C₁₆H₁₇N₅

SMILES:

n1c(cc(nc1Nc1nc(c2c(n1)cc(cc2)C)C)C)C

InChI:

InChI=1/C16H17N5/c1-9-5-6-13-12(4)19-16(20-14(13)7-9)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)=23.7583 kcal/mol

Physical Properties
Molecular Weight: 279.347 g/mol	logS: -5.27517	SlogP: 3.39708	Reactive groups: 0

Topological Properties
Globularity: 0.0101785	Sterimol/B1: 2.51218	Sterimol/B2: 2.51513	Sterimol/B3: 3.06629
Sterimol/B4: 6.0535	Sterimol/L: 16.4707

Surface and Volume Properties
Accessible surface: 529.241	Positive charged surface: 345.221	Negative charged surface: 178.71	Volume: 279.5
Hydrophobic surface: 442.972	Hydrophilic surface: 86.269

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.