MMsINC Database Search


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MMsINC code: MMs02033191

Type: Neutral
Formula: C₁₆H₂₀N₆O

SMILES:

OCCNc1nc(Nc2ccc(cc2C)C)c2c(n1)n(nc2)C

InChI:

InChI=1/C16H20N6O/c1-10-4-5-13(11(2)8-10)19-14-12-9-18-22(3)15(12)21-16(20-14)17-6-7-23/h4-5,8-9,23H,6-7H2,1-3H3,(H2,17,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2564 kcal/mol

Physical Properties
Molecular Weight: 312.377 g/mol	logS: -3.9906	SlogP: 2.48714	Reactive groups: 0

Topological Properties
Globularity: 0.0472914	Sterimol/B1: 2.5237	Sterimol/B2: 3.6636	Sterimol/B3: 6.09809
Sterimol/B4: 6.55223	Sterimol/L: 15.4914

Surface and Volume Properties
Accessible surface: 572.597	Positive charged surface: 429.599	Negative charged surface: 137.441	Volume: 304.125
Hydrophobic surface: 444.59	Hydrophilic surface: 128.007

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.