MMsINC Database Search


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MMsINC code: MMs01724986

Type: Neutral
Formula: C₁₆H₂₀N₄O₂

SMILES:

O=C1N2N(c3cc(ccc3N=C2N(C)C)C)C(=O)C1CCC

InChI:

InChI=1/C16H20N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h7-9,11H,5-6H2,1-4H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7394 kcal/mol

Physical Properties
Molecular Weight: 300.362 g/mol	logS: -3.79204	SlogP: 2.06422	Reactive groups: 0

Topological Properties
Globularity: 0.0828032	Sterimol/B1: 2.56041	Sterimol/B2: 2.73091	Sterimol/B3: 4.24856
Sterimol/B4: 8.60097	Sterimol/L: 14.74

Surface and Volume Properties
Accessible surface: 542.145	Positive charged surface: 397.333	Negative charged surface: 144.812	Volume: 294.25
Hydrophobic surface: 461.049	Hydrophilic surface: 81.096

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01724987
FDA-ZINC00005349