MMsINC Database Search


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MMsINC code: MMs02049740

Type: Neutral
Formula: C₁₆H₂₀N₆O

SMILES:

OC(CNc1nc(NCc2ccccc2)c2c(n1)n(nc2)C)C

InChI:

InChI=1/C16H20N6O/c1-11(23)8-18-16-20-14(13-10-19-22(2)15(13)21-16)17-9-12-6-4-3-5-7-12/h3-7,10-11,23H,8-9H2,1-2H3,(H2,17,18,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1762 kcal/mol

Physical Properties
Molecular Weight: 312.377 g/mol	logS: -3.62746	SlogP: 2.3937	Reactive groups: 0

Topological Properties
Globularity: 0.0686986	Sterimol/B1: 2.14624	Sterimol/B2: 3.40502	Sterimol/B3: 3.87404
Sterimol/B4: 11.5993	Sterimol/L: 15.0831

Surface and Volume Properties
Accessible surface: 602.327	Positive charged surface: 439.078	Negative charged surface: 157.278	Volume: 305.25
Hydrophobic surface: 449.988	Hydrophilic surface: 152.339

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.