MMsINC Database Search


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MMsINC code: MMs00425130

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O(C)c1cc(ccc1)-c1nn(c(O)c1)-c1nc(cc(n1)C)C

InChI:

InChI=1/C16H16N4O2/c1-10-7-11(2)18-16(17-10)20-15(21)9-14(19-20)12-5-4-6-13(8-12)22-3/h4-9,21H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6754 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -4.06504	SlogP: 2.66034	Reactive groups: 0

Topological Properties
Globularity: 0.00778361	Sterimol/B1: 2.28488	Sterimol/B2: 2.49924	Sterimol/B3: 3.72197
Sterimol/B4: 6.4301	Sterimol/L: 16.4594

Surface and Volume Properties
Accessible surface: 561.759	Positive charged surface: 365.341	Negative charged surface: 196.418	Volume: 285.125
Hydrophobic surface: 468.855	Hydrophilic surface: 92.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.