MMsINC Database Search


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MMsINC code: MMs03077065

Type: Neutral
Formula: C₁₆H₂₀N₄O

SMILES:

O(C)c1ccc(cc1)CC1Cc2c(nc(nc2N)N)CC1

InChI:

InChI=1/C16H20N4O/c1-21-12-5-2-10(3-6-12)8-11-4-7-14-13(9-11)15(17)20-16(18)19-14/h2-3,5-6,11H,4,7-9H2,1H3,(H4,17,18,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3022 kcal/mol

Physical Properties
Molecular Weight: 284.363 g/mol	logS: -3.79907	SlogP: 1.99711	Reactive groups: 0

Topological Properties
Globularity: 0.101582	Sterimol/B1: 2.38775	Sterimol/B2: 3.61173	Sterimol/B3: 5.01903
Sterimol/B4: 6.10968	Sterimol/L: 16.0017

Surface and Volume Properties
Accessible surface: 526.999	Positive charged surface: 394.817	Negative charged surface: 132.182	Volume: 278.625
Hydrophobic surface: 347.238	Hydrophilic surface: 179.761

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.